methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate

C17H14ClNO3 — CID 3713067

IUPACmethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC=CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14ClNO3/c1-22-17(21)13-4-8-15(9-5-13)19-11-10-16(20)12-2-6-14(18)7-3-12/h2-11,19H,1H3
InChIKeyMVLSBJQFLSPCNG-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.94
Rot. Bonds5

About methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate

methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 3713067) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID3713067
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Namemethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC=CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14ClNO3/c1-22-17(21)13-4-8-15(9-5-13)19-11-10-16(20)12-2-6-14(18)7-3-12/h2-11,19H,1H3
InChIKeyMVLSBJQFLSPCNG-UHFFFAOYSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.94
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

methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 98670386
(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 39346442
(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one
CID 6306090
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 2247349
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate (CID 3713067) is methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate is COC(=O)c1ccc(NC=CC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is MVLSBJQFLSPCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-22-17(21)13-4-8-15(9-5-13)19-11-10-16(20)12-2-6-14(18)7-3-12/h2-11,19H,1H3.
What are the key properties of methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate?
methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 315.76 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 3713067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).