(Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid

C13H12ClNO5 — CID 2177557

IUPAC(Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1cc(NC(=O)/C=C\C(=O)O)ccc1Cl
InChIInChI=1S/C13H12ClNO5/c1-2-20-13(19)9-7-8(3-4-10(9)14)15-11(16)5-6-12(17)18/h3-7H,2H2,1H3,(H,15,16)(H,17,18)/b6-5-
InChIKeyUSMCEFKGQYAZAB-WAYWQWQTSA-N
MW297.69 g/mol
LogP2.10
Rot. Bonds5

About (Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid

(Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid (PubChem CID 2177557) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is (Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid
PubChem CID2177557
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name(Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1cc(NC(=O)/C=C\C(=O)O)ccc1Cl
InChIInChI=1S/C13H12ClNO5/c1-2-20-13(19)9-7-8(3-4-10(9)14)15-11(16)5-6-12(17)18/h3-7H,2H2,1H3,(H,15,16)(H,17,18)/b6-5-
InChIKeyUSMCEFKGQYAZAB-WAYWQWQTSA-N
XLogP2.10
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid (CID 2177557) is (Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid is CCOC(=O)c1cc(NC(=O)/C=C\C(=O)O)ccc1Cl.
What is the InChIKey of (Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid?
The InChIKey is USMCEFKGQYAZAB-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H12ClNO5/c1-2-20-13(19)9-7-8(3-4-10(9)14)15-11(16)5-6-12(17)18/h3-7H,2H2,1H3,(H,15,16)(H,17,18)/b6-5-.
What are the key properties of (Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid?
(Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid has a molecular weight of 297.69 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chloro-3-ethoxycarbonylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 2177557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).