(2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid

C12H11ClO4 — CID 82159773

IUPAC(2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid
SMILESO=C(O)CC/C(=C\c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H11ClO4/c13-10-4-1-8(2-5-10)7-9(12(16)17)3-6-11(14)15/h1-2,4-5,7H,3,6H2,(H,14,15)(H,16,17)/b9-7+
InChIKeyPPYAUZFQQGBSKF-VQHVLOKHSA-N
MW254.67 g/mol
LogP2.67
Rot. Bonds5

About (2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid

(2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid (PubChem CID 82159773) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is (2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid.

Molecular Properties

Compound Name(2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid
PubChem CID82159773
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Name(2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid
SMILESO=C(O)CC/C(=C\c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H11ClO4/c13-10-4-1-8(2-5-10)7-9(12(16)17)3-6-11(14)15/h1-2,4-5,7H,3,6H2,(H,14,15)(H,16,17)/b9-7+
InChIKeyPPYAUZFQQGBSKF-VQHVLOKHSA-N
XLogP2.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.67
H-Bond Donors ≤ 52
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 (2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid?
The IUPAC name of (2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid (CID 82159773) is (2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid.
What is the SMILES notation for (2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid?
The canonical SMILES for (2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid is O=C(O)CC/C(=C\c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid?
The InChIKey is PPYAUZFQQGBSKF-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H11ClO4/c13-10-4-1-8(2-5-10)7-9(12(16)17)3-6-11(14)15/h1-2,4-5,7H,3,6H2,(H,14,15)(H,16,17)/b9-7+.
What are the key properties of (2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid?
(2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid has a molecular weight of 254.67 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid is sourced from PubChem (CID 82159773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).