(E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate

C12H11ClNO5- — CID 6928919

IUPAC(E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate
SMILESCOc1cc(OC)c(NC(=O)/C=C/C(=O)[O-])cc1Cl
InChIInChI=1S/C12H12ClNO5/c1-18-9-6-10(19-2)8(5-7(9)13)14-11(15)3-4-12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)/p-1/b4-3+
InChIKeyOMMWQXYUXSUUCA-ONEGZZNKSA-M
MW284.68 g/mol
LogP0.60
Rot. Bonds5

About (E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate

(E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate (PubChem CID 6928919) has the molecular formula C12H11ClNO5- and a molecular weight of 284.68 g/mol. Its IUPAC name is (E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate
PubChem CID6928919
Molecular FormulaC12H11ClNO5-
Molecular Weight284.68 g/mol
Exact Mass284.03
IUPAC Name(E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate
SMILESCOc1cc(OC)c(NC(=O)/C=C/C(=O)[O-])cc1Cl
InChIInChI=1S/C12H12ClNO5/c1-18-9-6-10(19-2)8(5-7(9)13)14-11(15)3-4-12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)/p-1/b4-3+
InChIKeyOMMWQXYUXSUUCA-ONEGZZNKSA-M
XLogP0.60
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.68
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 2803499
N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide
CID 2839569
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
(2E,4E)-N-(4-chloro-2,5-dimethoxyphenyl)hexa-2,4-dienamide
CID 9439076
N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 43616303
N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide
CID 19177485
(E)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16594479
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84551958
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1181184
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84551986

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate?
The IUPAC name of (E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate (CID 6928919) is (E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate is COc1cc(OC)c(NC(=O)/C=C/C(=O)[O-])cc1Cl.
What is the InChIKey of (E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate?
The InChIKey is OMMWQXYUXSUUCA-ONEGZZNKSA-M. The full InChI is InChI=1S/C12H12ClNO5/c1-18-9-6-10(19-2)8(5-7(9)13)14-11(15)3-4-12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)/p-1/b4-3+.
What are the key properties of (E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate?
(E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate has a molecular weight of 284.68 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 6928919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).