methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate

C20H19NO3 — CID 76859244

IUPACmethyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate
SMILESC=CCN(C(=O)C=Cc1ccc(C(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-3-15-21(18-7-5-4-6-8-18)19(22)14-11-16-9-12-17(13-10-16)20(23)24-2/h3-14H,1,15H2,2H3
InChIKeyWZPVJIKPTSKPTC-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.71
Rot. Bonds6

About methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate

methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate (PubChem CID 76859244) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate
PubChem CID76859244
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Namemethyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate
SMILESC=CCN(C(=O)C=Cc1ccc(C(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-3-15-21(18-7-5-4-6-8-18)19(22)14-11-16-9-12-17(13-10-16)20(23)24-2/h3-14H,1,15H2,2H3
InChIKeyWZPVJIKPTSKPTC-UHFFFAOYSA-N
XLogP3.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[bis(prop-2-enyl)amino]benzoate
CID 11806509
N-ethyl-3-(4-methylphenyl)-N-phenylprop-2-enamide
CID 917661
(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 17195945
(E)-3-(4-methylphenyl)-N-phenyl-N-propylprop-2-enamide
CID 126607669
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate
CID 55593954
methyl 2-[[2-oxo-2-(N-prop-2-enylanilino)ethyl]amino]benzoate
CID 30575321
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384
methyl 4-[(diphenylhydrazinylidene)methyl]benzoate
CID 5187336
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate (CID 76859244) is methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate is C=CCN(C(=O)C=Cc1ccc(C(=O)OC)cc1)c1ccccc1.
What is the InChIKey of methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate?
The InChIKey is WZPVJIKPTSKPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-15-21(18-7-5-4-6-8-18)19(22)14-11-16-9-12-17(13-10-16)20(23)24-2/h3-14H,1,15H2,2H3.
What are the key properties of methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate?
methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate has a molecular weight of 321.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate is sourced from PubChem (CID 76859244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).