ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate

C24H21NO3 — CID 39388469

IUPACethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H21NO3/c1-2-28-24(27)21-12-14-22(15-13-21)25-17-16-23(26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-17,25H,2H2,1H3/b17-16+
InChIKeyQZTKZBUEOGMERA-WUKNDPDISA-N
MW371.44 g/mol
LogP5.34
Rot. Bonds7

About ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate

ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate (PubChem CID 39388469) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate
PubChem CID39388469
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Nameethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H21NO3/c1-2-28-24(27)21-12-14-22(15-13-21)25-17-16-23(26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-17,25H,2H2,1H3/b17-16+
InChIKeyQZTKZBUEOGMERA-WUKNDPDISA-N
XLogP5.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917270
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
(E)-3-anilino-1-(4-phenylphenyl)prop-2-en-1-one
CID 39346527
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate
CID 126182646
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 39346398
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 4693388
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 17088000

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate (CID 39388469) is ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate is CCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate?
The InChIKey is QZTKZBUEOGMERA-WUKNDPDISA-N. The full InChI is InChI=1S/C24H21NO3/c1-2-28-24(27)21-12-14-22(15-13-21)25-17-16-23(26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-17,25H,2H2,1H3/b17-16+.
What are the key properties of ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate?
ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate has a molecular weight of 371.44 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate is sourced from PubChem (CID 39388469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).