(E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid

C13H16ClNO3 — CID 115236996

IUPAC(E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid
SMILESCOc1cc(C)c(Cl)cc1N(C)C/C=C/C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-9-7-12(18-3)11(8-10(9)14)15(2)6-4-5-13(16)17/h4-5,7-8H,6H2,1-3H3,(H,16,17)/b5-4+
InChIKeyQPBZBLQSWAJVHO-SNAWJCMRSA-N
MW269.73 g/mol
LogP2.73
Rot. Bonds5

About (E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid

(E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid (PubChem CID 115236996) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid
PubChem CID115236996
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid
SMILESCOc1cc(C)c(Cl)cc1N(C)C/C=C/C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-9-7-12(18-3)11(8-10(9)14)15(2)6-4-5-13(16)17/h4-5,7-8H,6H2,1-3H3,(H,16,17)/b5-4+
InChIKeyQPBZBLQSWAJVHO-SNAWJCMRSA-N
XLogP2.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-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

1-(5-chloro-2-methoxy-N,4-dimethylanilino)propan-2-one
CID 115234566
(E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid
CID 115236962
4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one
CID 115235517
4-(N,2-dimethylanilino)but-2-enoic acid
CID 76940488
(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid
CID 115236953
1-N-(5-chloro-2-methoxy-4-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 115196394
N'-(5-chloro-2-methoxy-4-methylphenyl)-N,N'-dimethylethane-1,2-diamine
CID 96674694
(E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid
CID 115236974
(E)-4-(N,2,3,4-tetramethylanilino)but-2-enoic acid
CID 115237061
3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119542
(E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid
CID 115237198
methyl N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-N-methylcarbamate
CID 115190631

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid (CID 115236996) is (E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid is COc1cc(C)c(Cl)cc1N(C)C/C=C/C(=O)O.
What is the InChIKey of (E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid?
The InChIKey is QPBZBLQSWAJVHO-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9-7-12(18-3)11(8-10(9)14)15(2)6-4-5-13(16)17/h4-5,7-8H,6H2,1-3H3,(H,16,17)/b5-4+.
What are the key properties of (E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid?
(E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid is sourced from PubChem (CID 115236996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).