(E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid

C13H14ClNO3 — CID 54867988

IUPAC(E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid
SMILESCCC(NC(=O)/C=C/C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-2-11(9-3-5-10(14)6-4-9)15-12(16)7-8-13(17)18/h3-8,11H,2H2,1H3,(H,15,16)(H,17,18)/b8-7+
InChIKeyNFVQMGCICXGERO-BQYQJAHWSA-N
MW267.71 g/mol
LogP2.55
Rot. Bonds5

About (E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid

(E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid (PubChem CID 54867988) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is (E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid
PubChem CID54867988
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name(E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid
SMILESCCC(NC(=O)/C=C/C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-2-11(9-3-5-10(14)6-4-9)15-12(16)7-8-13(17)18/h3-8,11H,2H2,1H3,(H,15,16)(H,17,18)/b8-7+
InChIKeyNFVQMGCICXGERO-BQYQJAHWSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 844531
4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497036
N-[1-(4-chlorophenyl)propyl]-2-methylprop-2-enamide
CID 166291370
2-amino-N-[1-(4-chlorophenyl)propyl]-2-methylpropanamide
CID 61265406
3-amino-N-[1-(4-chlorophenyl)propyl]propanamide;hydrochloride
CID 119276743
2-amino-N-[1-(4-chlorophenyl)propyl]-2-phenylacetamide
CID 43704192
5-bromo-N-[1-(4-chlorophenyl)propyl]pentanamide
CID 107908718
(E)-3-(2-chlorophenyl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 92680336
4-chloro-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 841144
5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62933020
N-[1-(4-chlorophenyl)propyl]-3-phenylbutanamide
CID 24613384
2-[1-(4-chlorophenyl)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974662

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid (CID 54867988) is (E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid is CCC(NC(=O)/C=C/C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid?
The InChIKey is NFVQMGCICXGERO-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-2-11(9-3-5-10(14)6-4-9)15-12(16)7-8-13(17)18/h3-8,11H,2H2,1H3,(H,15,16)(H,17,18)/b8-7+.
What are the key properties of (E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid?
(E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid has a molecular weight of 267.71 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54867988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).