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

C27H30O3 — CID 154177036

IUPAC(2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(C=C2CC/C(=C(\c3ccccc3)C3CCCCC3)C2=O)cc(OC)c1
InChIInChI=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-
InChIKeyUBSNUCCMZUXFKV-STSLPAAISA-N
MW402.53 g/mol
LogP6.48
Rot. Bonds5

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 CID154177036
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name(2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(C=C2CC/C(=C(\c3ccccc3)C3CCCCC3)C2=O)cc(OC)c1
InChIInChI=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-
InChIKeyUBSNUCCMZUXFKV-STSLPAAISA-N
XLogP6.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).