methyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate

C18H16ClNO3 — CID 819851

IUPACmethyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate
SMILESCOC(=O)/C(NC(=O)c1ccccc1)=C(\C)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO3/c1-12(13-8-10-15(19)11-9-13)16(18(22)23-2)20-17(21)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,20,21)/b16-12-
InChIKeyQLAWOLWJTUMJQO-VBKFSLOCSA-N
MW329.78 g/mol
LogP3.67
Rot. Bonds4

About methyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate

methyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate (PubChem CID 819851) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is methyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate
PubChem CID819851
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Namemethyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate
SMILESCOC(=O)/C(NC(=O)c1ccccc1)=C(\C)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO3/c1-12(13-8-10-15(19)11-9-13)16(18(22)23-2)20-17(21)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,20,21)/b16-12-
InChIKeyQLAWOLWJTUMJQO-VBKFSLOCSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.67
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

2-Propenoic acid, 2-benzoylamino-3-phenyl-, ethyl ester
CID 5369686
methyl (2E,4E)-5-phenyl-2-[(phenylcarbonyl)amino]penta-2,4-dienoate
CID 5719594
Ethyl 3-methyl-2-(phenylformamido)but-2-enoate
CID 9550229
Ethyl 2-(benzoylamino)-5-phenyl-2,4-pentadienoate
CID 5338179
2-Butenoic acid, 2-(benzoylamino)-3-methyl-, methyl ester
CID 657545
Methyl (benzoylamino)(cyclohexylidene)acetate
CID 739172
methyl (benzoylamino)(2,6-dimethyl-4H-pyran-4-ylidene)acetate
CID 759162
N-(5-benzoyl-6-methyl-2-oxo-2H-pyran-3-yl)-4-chlorobenzenecarboxamide
CID 1473623
N-(5-Benzoyl-6-methyl-2-oxo-2H-pyran-3-yl)-3-chlorobenzamide
CID 1483052
N-[6-(4-chlorophenyl)-4-methyl-2-oxo-2H-pyran-3-yl]-4-methylbenzenecarboxamide
CID 1484457
2-Benzoylamino-5-phenyl-penta-2,4-dienoic acid butyl ester
CID 1722392
2-Benzoylamino-5-phenyl-penta-2,4-dienoic acid isopropyl ester
CID 1919448

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate?
The IUPAC name of methyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate (CID 819851) is methyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate?
The canonical SMILES for methyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate is COC(=O)/C(NC(=O)c1ccccc1)=C(\C)c1ccc(Cl)cc1.
What is the InChIKey of methyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate?
The InChIKey is QLAWOLWJTUMJQO-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-12(13-8-10-15(19)11-9-13)16(18(22)23-2)20-17(21)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,20,21)/b16-12-.
What are the key properties of methyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate?
methyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate has a molecular weight of 329.78 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-benzamido-3-(4-chlorophenyl)but-2-enoate is sourced from PubChem (CID 819851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).