3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid

C13H14ClNO3 — CID 56609873

IUPAC3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid
SMILESCN(C)C=C(CC(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-15(2)8-10(7-12(16)17)13(18)9-3-5-11(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyCVROPSNVCLVCNU-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.44
Rot. Bonds5

About 3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid

3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid (PubChem CID 56609873) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid.

Molecular Properties

Compound Name3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid
PubChem CID56609873
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid
SMILESCN(C)C=C(CC(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-15(2)8-10(7-12(16)17)13(18)9-3-5-11(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyCVROPSNVCLVCNU-UHFFFAOYSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.44
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

1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione
CID 67639179
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1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
CID 54077613
2-(4-chlorophenyl)-N,N-dimethyl-2-oxoacetamide
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(Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one
CID 58641661
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
2-(4-chlorophenyl)-N,N-diethyl-2-oxoacetamide
CID 11310994
2-(4-chlorophenyl)-N-methyl-2-oxo-N-phenylacetamide
CID 13109495
3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231249
(Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 121314240
(E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one
CID 142838175
1-(4-chlorophenyl)-2-[3-(dimethylamino)propylamino]ethanone
CID 82101452

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid?
The IUPAC name of 3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid (CID 56609873) is 3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid.
What is the SMILES notation for 3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid?
The canonical SMILES for 3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid is CN(C)C=C(CC(=O)O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid?
The InChIKey is CVROPSNVCLVCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-15(2)8-10(7-12(16)17)13(18)9-3-5-11(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid?
3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid has a molecular weight of 267.71 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid is sourced from PubChem (CID 56609873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).