(E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid

C10H7ClO3 — CID 671716

IUPAC(E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
InChIKeyVQVQEUFKSRHRCT-AATRIKPKSA-N
MW210.62 g/mol
LogP2.16
Rot. Bonds3

About (E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid

(E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid (PubChem CID 671716) has the molecular formula C10H7ClO3 and a molecular weight of 210.62 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid
PubChem CID671716
Molecular FormulaC10H7ClO3
Molecular Weight210.62 g/mol
Exact Mass210.01
IUPAC Name(E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
InChIKeyVQVQEUFKSRHRCT-AATRIKPKSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid (CID 671716) is (E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid?
The InChIKey is VQVQEUFKSRHRCT-AATRIKPKSA-N. The full InChI is InChI=1S/C10H7ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+.
What are the key properties of (E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid?
(E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid has a molecular weight of 210.62 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 671716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).