(2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one

C42H37N9O4 — CID 91030341

About (2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one

(2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one (PubChem CID 91030341) has the molecular formula C42H37N9O4 and a molecular weight of 731.82 g/mol. Its IUPAC name is (2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one.

Molecular Properties

• Compound Name: (2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one
• PubChem CID: 91030341
• Molecular Formula: C42H37N9O4
• Molecular Weight: 731.82 g/mol
• Exact Mass: 731.30
• IUPAC Name: (2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one
• SMILES: COC1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(N=[N+]=[N-])cc2)C1.[N-]=[N+]=Nc1ccc(/C=C2\CC(O)C/C(=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1
• InChI: InChI=1S/C22H21N3O2.C20H16N6O2/c1-15-3-5-16(6-4-15)11-18-13-21(27-2)14-19(22(18)26)12-17-7-9-20(10-8-17)24-25-23;21-25-23-17-5-1-13(2-6-17)9-15-11-19(27)12-16(20(15)28)10-14-3-7-18(8-4-14)24-26-22/h3-12,21H,13-14H2,1-2H3;1-10,19,27H,11-12H2/b18-11+,19-12+;15-9+,16-10+
• InChIKey: KNSDWOOSUYRZCW-NEYKLUBLSA-N
• XLogP: 11.54
• TPSA: 209.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.82
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one?

The IUPAC name of (2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one (CID 91030341) is (2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one.

What is the SMILES notation for (2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one?

The canonical SMILES for (2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one is COC1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(N=[N+]=[N-])cc2)C1.[N-]=[N+]=Nc1ccc(/C=C2\CC(O)C/C(=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.

What is the InChIKey of (2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one?

The InChIKey is KNSDWOOSUYRZCW-NEYKLUBLSA-N. The full InChI is InChI=1S/C22H21N3O2.C20H16N6O2/c1-15-3-5-16(6-4-15)11-18-13-21(27-2)14-19(22(18)26)12-17-7-9-20(10-8-17)24-25-23;21-25-23-17-5-1-13(2-6-17)9-15-11-19(27)12-16(20(15)28)10-14-3-7-18(8-4-14)24-26-22/h3-12,21H,13-14H2,1-2H3;1-10,19,27H,11-12H2/b18-11+,19-12+;15-9+,16-10+.

What are the key properties of (2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one?

(2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one has a molecular weight of 731.82 g/mol, XLogP of 11.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one is sourced from PubChem (CID 91030341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).