(E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid

C11H10ClNO4 — CID 711045

IUPAC(E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H10ClNO4/c1-17-9-3-2-7(12)6-8(9)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4+
InChIKeyWDANBVWZPKYJKB-SNAWJCMRSA-N
MW255.66 g/mol
LogP1.93
Rot. Bonds4

About (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid

(E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid (PubChem CID 711045) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid
PubChem CID711045
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name(E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H10ClNO4/c1-17-9-3-2-7(12)6-8(9)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4+
InChIKeyWDANBVWZPKYJKB-SNAWJCMRSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide
CID 98791
(2E)-4-[(2-methoxyphenyl)amino]-4-oxobut-2-enoic acid
CID 682454
N,N'-bis(5-chloro-2-methoxyphenyl)propanediamide
CID 2386166
2-Acetylamino-4-chlorophenol
CID 95258
4-[(5-Chloro-2-methoxyphenyl)amino]-4-oxo-2-butenoic acid
CID 1622404
4-(2-Methoxyanilino)-4-oxo-2-butenoic acid
CID 1551103
[2-(5-Chloro-2-methoxyanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2429777
4-(5-Chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 5713502
[(2-Methoxyphenyl)carbamoyl]formic acid
CID 12227972
Methyl 4-(3-chloro-4-hydroxyanilino)-4-oxo-2-butenoate
CID 851920
N-(5-chloro-2-methoxyphenyl)-3-ethoxypropanamide
CID 2226242
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2370685

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid (CID 711045) is (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid is COc1ccc(Cl)cc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid?
The InChIKey is WDANBVWZPKYJKB-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-17-9-3-2-7(12)6-8(9)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4+.
What are the key properties of (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid?
(E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid has a molecular weight of 255.66 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 711045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).