(2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one

C27H30O3 — CID 154177036

About (2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one

(2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one (PubChem CID 154177036) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

• Compound Name: (2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
• PubChem CID: 154177036
• Molecular Formula: C27H30O3
• Molecular Weight: 402.53 g/mol
• Exact Mass: 402.22
• IUPAC Name: (2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
• SMILES: COc1cc(C=C2CC/C(=C(\c3ccccc3)C3CCCCC3)C2=O)cc(OC)c1
• InChI: InChI=1S/C27H30O3/c1-29-23-16-19(17-24(18-23)30-2)15-22-13-14-25(27(22)28)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3,5-6,9-10,15-18,21H,4,7-8,11-14H2,1-2H3/b22-15?,26-25-
• InChIKey: UBSNUCCMZUXFKV-STSLPAAISA-N
• XLogP: 6.48
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.53
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?

The IUPAC name of (2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one (CID 154177036) is (2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one.

What is the SMILES notation for (2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?

The canonical SMILES for (2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one is COc1cc(C=C2CC/C(=C(\c3ccccc3)C3CCCCC3)C2=O)cc(OC)c1.

What is the InChIKey of (2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?

The InChIKey is UBSNUCCMZUXFKV-STSLPAAISA-N. The full InChI is InChI=1S/C27H30O3/c1-29-23-16-19(17-24(18-23)30-2)15-22-13-14-25(27(22)28)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3,5-6,9-10,15-18,21H,4,7-8,11-14H2,1-2H3/b22-15?,26-25-.

What are the key properties of (2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?

(2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one has a molecular weight of 402.53 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 154177036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).