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CAS 1056693-13-0 Ethyl 6-[4-(Diphenylamino)phenyl]coumarin-3-carboxylate molecular structure lightbox
CAS RN: 1056693-13-0

Ethyl 6-[4-(Diphenylamino)phenyl]coumarin-3-carboxylate

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251005 1g Out of stock Inquiry
Batchno.20250714 250mg Out of stock Inquiry
  • Product code: ICTE0783
  • Purity/Analytical Methods: >98.0%(HPLC)
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1056693-13-0 / ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate

Ethyl 6-[4-(Diphenylamino)phenyl]coumarin-3-carboxylate | MFCD11973888 | ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate

Standard CAS: 1056693-13-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1056693-13-0
Multi CAS
No
Molecular Formula
C30H23NO4
Molecular Weight
461.500000
Exact Mass
461.162708
SMILES
CCOC(=O)C1=CC2=C(C=CC(=C2)C3=CC=C(C=C3)N(C4=CC=CC=C4)C5=CC=CC=C5)OC1=O
InChI
InChI=1S/C30H23NO4/c1-2-34-29(32)27-20-23-19-22(15-18-28(23)35-30(27)33)21-13-16-26(17-14-21)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,2H2,1H3
InChIKey
PQYVEQOPURSPHF-UHFFFAOYSA-N
Synonyms
Ethyl 6-[4-(Diphenylamino)phenyl]coumarin-3-carboxylate MFCD11973888 ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate ethyl 6-[4-(diphenylamino)phenyl]-2-oxo-2H-chromene-3-carboxylate Ethyl6-[4-(Diphenylamino)phenyl]coumarin-3-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
28
Fraction Csp3
0.07
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
138.56
TPSA
59.75

LogP / Solubility

WLOGP
7.11
MLOGP
6.29
XLogP3
7.2
Consensus LogP
6.87
Log S (ESOL)
-7.37
Class (ESOL)
Insoluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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