ethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate

C13H14ClNO3 — CID 98075820

IUPACethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-3-18-12(16)8-9(2)15-13(17)10-4-6-11(14)7-5-10/h4-8H,3H2,1-2H3,(H,15,17)/b9-8-
InChIKeyLOGJYJNZFCVTGC-HJWRWDBZSA-N
MW267.71 g/mol
LogP2.54
Rot. Bonds4

About ethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate

ethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate (PubChem CID 98075820) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is ethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate
PubChem CID98075820
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Nameethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-3-18-12(16)8-9(2)15-13(17)10-4-6-11(14)7-5-10/h4-8H,3H2,1-2H3,(H,15,17)/b9-8-
InChIKeyLOGJYJNZFCVTGC-HJWRWDBZSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.54
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-[(4-fluorobenzoyl)amino]-2-butenoate
CID 5333136
methyl (2E)-3-[(2-chlorobenzoyl)amino]-2-butenoate
CID 5310895
ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70684576
methyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70688820
2-[p-Chlorobenzamido]-crotonic acid
CID 5372474
methyl N-(4-chlorobenzoyl)carbamate
CID 713790
ethyl 5-[(2,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70697129
4-Chloro-N-(1,1-dimethylethyl)benzamide
CID 587347
Benzamide, N-acetyl-4-chloro-
CID 11735747
6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester
CID 2726279
ethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 70684582
ethyl 5-[(3-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 70686742

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate?
The IUPAC name of ethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate (CID 98075820) is ethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate is CCOC(=O)/C=C(/C)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate?
The InChIKey is LOGJYJNZFCVTGC-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-3-18-12(16)8-9(2)15-13(17)10-4-6-11(14)7-5-10/h4-8H,3H2,1-2H3,(H,15,17)/b9-8-.
What are the key properties of ethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate?
ethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate has a molecular weight of 267.71 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(4-chlorobenzoyl)amino]but-2-enoate is sourced from PubChem (CID 98075820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).