(2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one

C27H24O2 — CID 2313566

About (2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one

(2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one (PubChem CID 2313566) has the molecular formula C27H24O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

• Compound Name: (2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one
• PubChem CID: 2313566
• Molecular Formula: C27H24O2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.18
• IUPAC Name: (2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one
• SMILES: COc1ccc(/C=C2\CCC/C(=C/c3ccc(-c4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C27H24O2/c1-29-26-16-12-21(13-17-26)19-25-9-5-8-24(27(25)28)18-20-10-14-23(15-11-20)22-6-3-2-4-7-22/h2-4,6-7,10-19H,5,8-9H2,1H3/b24-18-,25-19+
• InChIKey: HVKCBNUPZFNZJJ-ZFQRDYFNSA-N
• XLogP: 6.58
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one?

The IUPAC name of (2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one (CID 2313566) is (2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one.

What is the SMILES notation for (2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one?

The canonical SMILES for (2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one is COc1ccc(/C=C2\CCC/C(=C/c3ccc(-c4ccccc4)cc3)C2=O)cc1.

What is the InChIKey of (2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one?

The InChIKey is HVKCBNUPZFNZJJ-ZFQRDYFNSA-N. The full InChI is InChI=1S/C27H24O2/c1-29-26-16-12-21(13-17-26)19-25-9-5-8-24(27(25)28)18-20-10-14-23(15-11-20)22-6-3-2-4-7-22/h2-4,6-7,10-19H,5,8-9H2,1H3/b24-18-,25-19+.

What are the key properties of (2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one?

(2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one has a molecular weight of 380.49 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 2313566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).