(E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid

C12H11Cl2NO4 — CID 852528

IUPAC(E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid
SMILESCCOc1ccccc1NC(=O)/C(Cl)=C(\Cl)C(=O)O
InChIInChI=1S/C12H11Cl2NO4/c1-2-19-8-6-4-3-5-7(8)15-11(16)9(13)10(14)12(17)18/h3-6H,2H2,1H3,(H,15,16)(H,17,18)/b10-9+
InChIKeyFWYKXJCNEPARGF-MDZDMXLPSA-N
MW304.13 g/mol
LogP2.80
Rot. Bonds5

About (E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid

(E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid (PubChem CID 852528) has the molecular formula C12H11Cl2NO4 and a molecular weight of 304.13 g/mol. Its IUPAC name is (E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid
PubChem CID852528
Molecular FormulaC12H11Cl2NO4
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Name(E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid
SMILESCCOc1ccccc1NC(=O)/C(Cl)=C(\Cl)C(=O)O
InChIInChI=1S/C12H11Cl2NO4/c1-2-19-8-6-4-3-5-7(8)15-11(16)9(13)10(14)12(17)18/h3-6H,2H2,1H3,(H,15,16)(H,17,18)/b10-9+
InChIKeyFWYKXJCNEPARGF-MDZDMXLPSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.80
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

CID 174193763
CID 174193763
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phenyl N-(2-ethoxyphenyl)carbamate
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3-(2-ethoxyphenyl)-1-ethyl-1-phenylurea
CID 108991523
N-(2-ethoxyphenyl)-N',N'-dipropyloxamide
CID 108528706
N-(2-ethoxyphenyl)-2-(4-methylphenyl)-2-oxoacetamide
CID 94291772
N'-(2-ethoxyphenyl)-N-(4-iodophenyl)oxamide
CID 108531107
(E)-N-(2-ethoxyphenyl)-2,3-diphenylprop-2-enamide
CID 6522812
N-[4-(dimethylamino)phenyl]-N'-(2-ethoxyphenyl)oxamide
CID 45001237
methyl 3-(2-ethoxyanilino)-3-oxopropanoate
CID 28637956
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126
4-(2-ethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496044

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid (CID 852528) is (E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid is CCOc1ccccc1NC(=O)/C(Cl)=C(\Cl)C(=O)O.
What is the InChIKey of (E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid?
The InChIKey is FWYKXJCNEPARGF-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H11Cl2NO4/c1-2-19-8-6-4-3-5-7(8)15-11(16)9(13)10(14)12(17)18/h3-6H,2H2,1H3,(H,15,16)(H,17,18)/b10-9+.
What are the key properties of (E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid?
(E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid has a molecular weight of 304.13 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichloro-4-(2-ethoxyanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 852528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).