(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid

C46H36N2O6 — CID 155460071

IUPAC(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid
SMILESCC(c1ccc(-c2ccccc2)cc1)(c1ccc(NC(=O)/C=C/C(=O)O)c(-c2ccccc2)c1)c1ccc(NC(=O)/C=C/C(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C46H36N2O6/c1-46(35-19-17-32(18-20-35)31-11-5-2-6-12-31,36-21-23-40(47-42(49)25-27-44(51)52)38(29-36)33-13-7-3-8-14-33)37-22-24-41(48-43(50)26-28-45(53)54)39(30-37)34-15-9-4-10-16-34/h2-30H,1H3,(H,47,49)(H,48,50)(H,51,52)(H,53,54)/b27-25+,28-26+
InChIKeyDRFBDYHHPKKTTN-NBHCHVEOSA-N
MW712.80 g/mol
LogP9.20
Rot. Bonds12

About (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid (PubChem CID 155460071) has the molecular formula C46H36N2O6 and a molecular weight of 712.80 g/mol. Its IUPAC name is (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid
PubChem CID155460071
Molecular FormulaC46H36N2O6
Molecular Weight712.80 g/mol
Exact Mass712.26
IUPAC Name(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid
SMILESCC(c1ccc(-c2ccccc2)cc1)(c1ccc(NC(=O)/C=C/C(=O)O)c(-c2ccccc2)c1)c1ccc(NC(=O)/C=C/C(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C46H36N2O6/c1-46(35-19-17-32(18-20-35)31-11-5-2-6-12-31,36-21-23-40(47-42(49)25-27-44(51)52)38(29-36)33-13-7-3-8-14-33)37-22-24-41(48-43(50)26-28-45(53)54)39(30-37)34-15-9-4-10-16-34/h2-30H,1H3,(H,47,49)(H,48,50)(H,51,52)(H,53,54)/b27-25+,28-26+
InChIKeyDRFBDYHHPKKTTN-NBHCHVEOSA-N
XLogP9.20
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.80
LogP ≤ 59.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-5-[4-[1-[4-[(E)-4-carboxy-2-oxobut-3-enyl]-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]phenyl]-4-oxopent-2-enoic acid
CID 161131395
2-oxo-N-[2-phenyl-4-(trifluoromethyl)phenyl]acetamide
CID 134547020
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid
CID 101041653
4-[1-(4-amino-3-phenylphenyl)-1-(4-phenylphenyl)ethyl]-2-phenylaniline
CID 146637405
(4-tert-butyl-2-phenylphenyl)thiourea
CID 169356322
N-(4-tert-butylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 4136318
[4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate
CID 135225860
1-(1,1-diphenylethyl)-4-phenylbenzene
CID 143113230
(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid
CID 155460120
(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid (CID 155460071) is (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid is CC(c1ccc(-c2ccccc2)cc1)(c1ccc(NC(=O)/C=C/C(=O)O)c(-c2ccccc2)c1)c1ccc(NC(=O)/C=C/C(=O)O)c(-c2ccccc2)c1.
What is the InChIKey of (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid?
The InChIKey is DRFBDYHHPKKTTN-NBHCHVEOSA-N. The full InChI is InChI=1S/C46H36N2O6/c1-46(35-19-17-32(18-20-35)31-11-5-2-6-12-31,36-21-23-40(47-42(49)25-27-44(51)52)38(29-36)33-13-7-3-8-14-33)37-22-24-41(48-43(50)26-28-45(53)54)39(30-37)34-15-9-4-10-16-34/h2-30H,1H3,(H,47,49)(H,48,50)(H,51,52)(H,53,54)/b27-25+,28-26+.
What are the key properties of (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid has a molecular weight of 712.80 g/mol, XLogP of 9.20, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 155460071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).