3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid

C13H14ClNO3 — CID 112517424

IUPAC3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(=O)C(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO3/c1-2-6-15-13(18)11(8-12(16)17)9-4-3-5-10(14)7-9/h2-5,7,11H,1,6,8H2,(H,15,18)(H,16,17)
InChIKeyTXMKPQVCEOSLBM-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.20
Rot. Bonds6

About 3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid

3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid (PubChem CID 112517424) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid
PubChem CID112517424
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(=O)C(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO3/c1-2-6-15-13(18)11(8-12(16)17)9-4-3-5-10(14)7-9/h2-5,7,11H,1,6,8H2,(H,15,18)(H,16,17)
InChIKeyTXMKPQVCEOSLBM-UHFFFAOYSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid
CID 112516249
3-(3-chlorophenyl)butanoic acid
CID 71683749
1-(3-chlorophenyl)prop-2-enylcarbamic acid
CID 89405869
2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid
CID 61193527
N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
CID 169452771
prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 132969674
N'-(3-chlorophenyl)-N-prop-2-enyloxamide
CID 2058074
(2R)-2-(3-chlorophenyl)butanedioyl dichloride
CID 98129440
1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea
CID 110490627
1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea
CID 17371318
(2R)-2-(3-chlorophenyl)butanediamide
CID 94675074
4-chloro-N-[1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]benzamide
CID 4882562

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid (CID 112517424) is 3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid is C=CCNC(=O)C(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid?
The InChIKey is TXMKPQVCEOSLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-2-6-15-13(18)11(8-12(16)17)9-4-3-5-10(14)7-9/h2-5,7,11H,1,6,8H2,(H,15,18)(H,16,17).
What are the key properties of 3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid?
3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid has a molecular weight of 267.71 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 112517424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).