methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate

C17H14ClNO3 — CID 884962

IUPACmethyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1
InChIInChI=1S/C17H14ClNO3/c1-22-17(21)13-7-9-14(10-8-13)19-16(20)15(18)11-12-5-3-2-4-6-12/h2-11H,1H3,(H,19,20)/b15-11-
InChIKeyFDDFOLZATRUXAQ-PTNGSMBKSA-N
MW315.76 g/mol
LogP3.69
Rot. Bonds4

About methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate

methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate (PubChem CID 884962) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate
PubChem CID884962
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Namemethyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1
InChIInChI=1S/C17H14ClNO3/c1-22-17(21)13-7-9-14(10-8-13)19-16(20)15(18)11-12-5-3-2-4-6-12/h2-11H,1H3,(H,19,20)/b15-11-
InChIKeyFDDFOLZATRUXAQ-PTNGSMBKSA-N
XLogP3.69
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 ≤ 53.69
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 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate
CID 2188759
(Z)-N-(4-anilinophenyl)-2-chloro-3-phenylprop-2-enamide
CID 909593
methyl 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 98446664
2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide
CID 686992
methyl 4-[[2-oxo-2-(4-phenoxyanilino)acetyl]amino]benzoate
CID 44999634
propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate
CID 6380758
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
(E)-2-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenylprop-2-enamide
CID 175523541
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 44999647
methane;methyl 4-anilinobenzoate
CID 160948347
(Z)-2-methoxy-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 56968197

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate (CID 884962) is methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate?
The InChIKey is FDDFOLZATRUXAQ-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-22-17(21)13-7-9-14(10-8-13)19-16(20)15(18)11-12-5-3-2-4-6-12/h2-11H,1H3,(H,19,20)/b15-11-.
What are the key properties of methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate?
methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate has a molecular weight of 315.76 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 884962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).