2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid

C38H38N2O5 — CID 70028405

IUPAC2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid
SMILESO=C(C=Cc1ccc(C(CN(Cc2ccccc2)C(=O)C(=O)O)C2CCCCC2)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H38N2O5/c41-36(39-32-21-23-34(24-22-32)45-33-14-8-3-9-15-33)25-18-28-16-19-31(20-17-28)35(30-12-6-2-7-13-30)27-40(37(42)38(43)44)26-29-10-4-1-5-11-29/h1,3-5,8-11,14-25,30,35H,2,6-7,12-13,26-27H2,(H,39,41)(H,43,44)
InChIKeyPEYOCUMDPIHPCC-UHFFFAOYSA-N
MW602.73 g/mol
LogP7.91
Rot. Bonds11

About 2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid

2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid (PubChem CID 70028405) has the molecular formula C38H38N2O5 and a molecular weight of 602.73 g/mol. Its IUPAC name is 2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid
PubChem CID70028405
Molecular FormulaC38H38N2O5
Molecular Weight602.73 g/mol
Exact Mass602.28
IUPAC Name2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid
SMILESO=C(C=Cc1ccc(C(CN(Cc2ccccc2)C(=O)C(=O)O)C2CCCCC2)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H38N2O5/c41-36(39-32-21-23-34(24-22-32)45-33-14-8-3-9-15-33)25-18-28-16-19-31(20-17-28)35(30-12-6-2-7-13-30)27-40(37(42)38(43)44)26-29-10-4-1-5-11-29/h1,3-5,8-11,14-25,30,35H,2,6-7,12-13,26-27H2,(H,39,41)(H,43,44)
InChIKeyPEYOCUMDPIHPCC-UHFFFAOYSA-N
XLogP7.91
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-[benzyl-(2-ethoxy-2-oxoacetyl)amino]-1-cyclohexylethyl]phenyl]prop-2-enoic acid
CID 70029971
cyclohexyl 4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19175163
(E)-3-(4-methylphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 898659
3-(4-chlorophenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 892966
(E)-N-[4-[[benzyl(methyl)amino]methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 134154267
(E)-N-hydroxy-3-(4-phenoxyphenyl)prop-2-enamide
CID 155562725
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide
CID 67845572
N-(4-ethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591323
3-(4-phenoxyphenyl)prop-2-enoyl chloride
CID 142711517
cyclohexyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 17128702
[4-(3-phenylprop-2-enoylamino)phenyl] 3-phenylprop-2-enoate
CID 1234500
(E)-3-phenyl-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 17102397

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid (CID 70028405) is 2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid is O=C(C=Cc1ccc(C(CN(Cc2ccccc2)C(=O)C(=O)O)C2CCCCC2)cc1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid?
The InChIKey is PEYOCUMDPIHPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O5/c41-36(39-32-21-23-34(24-22-32)45-33-14-8-3-9-15-33)25-18-28-16-19-31(20-17-28)35(30-12-6-2-7-13-30)27-40(37(42)38(43)44)26-29-10-4-1-5-11-29/h1,3-5,8-11,14-25,30,35H,2,6-7,12-13,26-27H2,(H,39,41)(H,43,44).
What are the key properties of 2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid?
2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid has a molecular weight of 602.73 g/mol, XLogP of 7.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-cyclohexyl-2-[4-[3-oxo-3-(4-phenoxyanilino)prop-1-enyl]phenyl]ethyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 70028405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).