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CAS 1160555-05-4 5-[4-(3,5-Dimethyl-4-nitrostyryl)benzamido]-2-(6-hydroxy-3-oxo-3H-xanthene-9-yl)benzoic Acid Monohydrate molecular structure lightbox
CAS RN: 1160555-05-4

5-[4-(3,5-Dimethyl-4-nitrostyryl)benzamido]-2-(6-hydroxy-3-oxo-3H-xanthene-9-yl)benzoic Acid Monohydrate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250808 1mg Out of stock 5-7 business days Inquiry
  • Product code: ICTD3959
  • Purity/Analytical Methods: >90.0%(HPLC)
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1160555-05-4 / 5-[[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]benzoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

Flu-DNB | 5-[[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]benzoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrate | 5-[4-(3,5-Dimethyl-4-nitrostyryl)benzamido]-2-(6-hydroxy-3-oxo-3H-xanthene-9-yl)benzoic Acid Monohydrate

Standard CAS: 1160555-05-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1160555-05-4
Multi CAS
Yes
Molecular Formula
C37H26N2O8
Molecular Weight
626.600000
Exact Mass
626.168916
SMILES
CC1=CC(=CC(=C1[N+](=O)[O-])C)/C=C/C2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)C4=C5C=CC(=O)C=C5OC6=C4C=CC(=C6)O)C(=O)O
InChI
InChI=1S/C37H26N2O8/c1-20-15-23(16-21(2)35(20)39(45)46)4-3-22-5-7-24(8-6-22)36(42)38-25-9-12-28(31(17-25)37(43)44)34-29-13-10-26(40)18-32(29)47-33-19-27(41)11-14-30(33)34/h3-19,40H,1-2H3,(H,38,42)(H,43,44)/b4-3+
InChIKey
UQQWUXKLZVVNDR-ONEGZZNKSA-N
Synonyms
Flu-DNB 5-[[4-[(E)-2-(3,5-dimethyl-4-nitrophenyl)ethenyl]benzoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrate 5-[4-(3,5-Dimethyl-4-nitrostyryl)benzamido]-2-(6-hydroxy-3-oxo-3H-xanthene-9-yl)benzoic Acid Monohydrate MFCD23143152 5-{4-[2-(3,5-Dimethyl-4-nitro-phenyl)-vinyl]-benzoylamino}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
32
Fraction Csp3
0.05
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
179.06
TPSA
159.98

LogP / Solubility

WLOGP
7.92
MLOGP
7.02
XLogP3
6.1
Consensus LogP
7.01
Log S (ESOL)
-8.75
Class (ESOL)
Insoluble
Log S (Ali)
-10.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.92

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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