methyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate

C13H12ClNO4 — CID 10039388

IUPACmethyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO4/c1-19-13(18)7-6-11(16)15-12(17)8-9-2-4-10(14)5-3-9/h2-7H,8H2,1H3,(H,15,16,17)/b7-6+
InChIKeyYUCXUODKRBMXSX-VOTSOKGWSA-N
MW281.70 g/mol
LogP1.25
Rot. Bonds4

About methyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate

methyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate (PubChem CID 10039388) has the molecular formula C13H12ClNO4 and a molecular weight of 281.70 g/mol. Its IUPAC name is methyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate
PubChem CID10039388
Molecular FormulaC13H12ClNO4
Molecular Weight281.70 g/mol
Exact Mass281.05
IUPAC Namemethyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO4/c1-19-13(18)7-6-11(16)15-12(17)8-9-2-4-10(14)5-3-9/h2-7H,8H2,1H3,(H,15,16,17)/b7-6+
InChIKeyYUCXUODKRBMXSX-VOTSOKGWSA-N
XLogP1.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
methyl N-(4-chlorobenzoyl)carbamate
CID 713790
ethyl 5-[(2,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70697129
Benzamide, N-acetyl-4-chloro-
CID 11735747
ethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70688818
ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70690899
3-(4-Chlorophenyl)-1H-pyrrole-2,5-dione
CID 13519511
N-butanoyl-4-chlorobenzamide
CID 70444495
(E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-N-propanoylprop-2-enamide
CID 172275053
Ethyl 4-chlorobenzoylcarbamate
CID 713789

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate (CID 10039388) is methyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate?
The InChIKey is YUCXUODKRBMXSX-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-19-13(18)7-6-11(16)15-12(17)8-9-2-4-10(14)5-3-9/h2-7H,8H2,1H3,(H,15,16,17)/b7-6+.
What are the key properties of methyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate?
methyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate has a molecular weight of 281.70 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-(4-chlorophenyl)acetyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 10039388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).