2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid

C15H15ClO3 — CID 19962626

IUPAC2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid
SMILESCC1(CC(=O)O)CC/C(=C\c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H15ClO3/c1-15(9-13(17)18)7-6-11(14(15)19)8-10-2-4-12(16)5-3-10/h2-5,8H,6-7,9H2,1H3,(H,17,18)/b11-8+
InChIKeyAIEFVTOSKHHANZ-DHZHZOJOSA-N
MW278.74 g/mol
LogP3.57
Rot. Bonds3

About 2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid

2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid (PubChem CID 19962626) has the molecular formula C15H15ClO3 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid
PubChem CID19962626
Molecular FormulaC15H15ClO3
Molecular Weight278.74 g/mol
Exact Mass278.07
IUPAC Name2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid
SMILESCC1(CC(=O)O)CC/C(=C\c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H15ClO3/c1-15(9-13(17)18)7-6-11(14(15)19)8-10-2-4-12(16)5-3-10/h2-5,8H,6-7,9H2,1H3,(H,17,18)/b11-8+
InChIKeyAIEFVTOSKHHANZ-DHZHZOJOSA-N
XLogP3.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.57
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 2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid?
The IUPAC name of 2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid (CID 19962626) is 2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid?
The canonical SMILES for 2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid is CC1(CC(=O)O)CC/C(=C\c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid?
The InChIKey is AIEFVTOSKHHANZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H15ClO3/c1-15(9-13(17)18)7-6-11(14(15)19)8-10-2-4-12(16)5-3-10/h2-5,8H,6-7,9H2,1H3,(H,17,18)/b11-8+.
What are the key properties of 2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid?
2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid has a molecular weight of 278.74 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[(4-chlorophenyl)methylidene]-1-methyl-2-oxocyclopentyl]acetic acid is sourced from PubChem (CID 19962626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).