(E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid

C12H12ClNO3 — CID 2169847

IUPAC(E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C12H12ClNO3/c13-10-3-1-2-9(8-10)6-7-14-11(15)4-5-12(16)17/h1-5,8H,6-7H2,(H,14,15)(H,16,17)/b5-4+
InChIKeyDBSNKWBSQKGDGB-SNAWJCMRSA-N
MW253.69 g/mol
LogP1.64
Rot. Bonds5

About (E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 2169847) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is (E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID2169847
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name(E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C12H12ClNO3/c13-10-3-1-2-9(8-10)6-7-14-11(15)4-5-12(16)17/h1-5,8H,6-7H2,(H,14,15)(H,16,17)/b5-4+
InChIKeyDBSNKWBSQKGDGB-SNAWJCMRSA-N
XLogP1.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Phenethylmaleamic acid
CID 1551727
(2E)-4-(benzylamino)-4-oxobut-2-enoic acid
CID 716464
4-{[2-(3-Chlorophenyl)ethyl]amino}-4-oxobutanoic acid
CID 1769580
N-Benzylmaleamic acid
CID 1549764
4-[(4-Chlorophenethyl)amino]-4-oxobut-2-enoic acid
CID 6148558
3-(3-chlorophenyl)-N-(2-phenylethyl)acrylamide
CID 898152
N-[3-(3-chlorophenyl)propyl]acetamide
CID 10774874
3-(3-Chloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689372
3-(2,3-Dichloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689375
N-[2-(3-chlorophenyl)ethyl]acetamide
CID 4430301
4-Oxo-4-[(3-phenylpropyl)amino]-2-butenoic acid
CID 2167075
(Z)-4-oxo-4-(phenethylamino)but-2-enoic acid
CID 1556809

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid (CID 2169847) is (E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of (E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is DBSNKWBSQKGDGB-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H12ClNO3/c13-10-3-1-2-9(8-10)6-7-14-11(15)4-5-12(16)17/h1-5,8H,6-7H2,(H,14,15)(H,16,17)/b5-4+.
What are the key properties of (E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 253.69 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(3-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2169847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).