methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate

C17H14ClNO3 — CID 692491

IUPACmethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C=Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H14ClNO3/c1-22-17(21)13-3-2-4-15(11-13)19-16(20)10-7-12-5-8-14(18)9-6-12/h2-11H,1H3,(H,19,20)
InChIKeyFVPKPAFIBILWAM-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.78
Rot. Bonds4

About methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate

methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate (PubChem CID 692491) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
PubChem CID692491
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Namemethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C=Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H14ClNO3/c1-22-17(21)13-3-2-4-15(11-13)19-16(20)10-7-12-5-8-14(18)9-6-12/h2-11H,1H3,(H,19,20)
InChIKeyFVPKPAFIBILWAM-UHFFFAOYSA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 17197560
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849
3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692427
(E)-3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692428
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate
CID 26240448
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 26736487
methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 29112038

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate?
The IUPAC name of methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate (CID 692491) is methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate is COC(=O)c1cccc(NC(=O)C=Cc2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate?
The InChIKey is FVPKPAFIBILWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-22-17(21)13-3-2-4-15(11-13)19-16(20)10-7-12-5-8-14(18)9-6-12/h2-11H,1H3,(H,19,20).
What are the key properties of methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate?
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate has a molecular weight of 315.76 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 692491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).