methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate

C17H15NO3 — CID 870651

IUPACmethyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H15NO3/c1-21-17(20)14-7-9-15(10-8-14)18-12-11-16(19)13-5-3-2-4-6-13/h2-12,18H,1H3
InChIKeyFGRBWYPGGOCNAZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.28
Rot. Bonds5

About methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate

methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate (PubChem CID 870651) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
PubChem CID870651
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namemethyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H15NO3/c1-21-17(20)14-7-9-15(10-8-14)18-12-11-16(19)13-5-3-2-4-6-13/h2-12,18H,1H3
InChIKeyFGRBWYPGGOCNAZ-UHFFFAOYSA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.28
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-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 3713067
methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 98670386
(E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one
CID 126187883
ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate
CID 39388469
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 2247349
3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917270
(E)-3-anilino-1-(4-phenylphenyl)prop-2-en-1-one
CID 39346527
(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 17088000
(E)-1-(4-methoxyphenyl)-3-(4-phenyldiazenylanilino)prop-2-en-1-one
CID 39346380
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 139030211

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate?
The IUPAC name of methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate (CID 870651) is methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate?
The canonical SMILES for methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate is COC(=O)c1ccc(NC=CC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate?
The InChIKey is FGRBWYPGGOCNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-17(20)14-7-9-15(10-8-14)18-12-11-16(19)13-5-3-2-4-6-13/h2-12,18H,1H3.
What are the key properties of methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate?
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate has a molecular weight of 281.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate is sourced from PubChem (CID 870651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).