4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol

C27H29F3O2 — CID 143909118

About 4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol

4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol (PubChem CID 143909118) has the molecular formula C27H29F3O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol
• PubChem CID: 143909118
• Molecular Formula: C27H29F3O2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.21
• IUPAC Name: 4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol
• SMILES: C=C(/C=C(/F)C(=C)OC)CCc1ccc(-c2ccc(C3CCC(O)CC3)c(F)c2F)cc1
• InChI: InChI=1S/C27H29F3O2/c1-17(16-25(28)18(2)32-3)4-5-19-6-8-20(9-7-19)23-14-15-24(27(30)26(23)29)21-10-12-22(31)13-11-21/h6-9,14-16,21-22,31H,1-2,4-5,10-13H2,3H3/b25-16+
• InChIKey: ALFGXUNTJVZBLH-PCLIKHOPSA-N
• XLogP: 7.15
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol?

The IUPAC name of 4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol (CID 143909118) is 4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol?

The canonical SMILES for 4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol is C=C(/C=C(/F)C(=C)OC)CCc1ccc(-c2ccc(C3CCC(O)CC3)c(F)c2F)cc1.

What is the InChIKey of 4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol?

The InChIKey is ALFGXUNTJVZBLH-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H29F3O2/c1-17(16-25(28)18(2)32-3)4-5-19-6-8-20(9-7-19)23-14-15-24(27(30)26(23)29)21-10-12-22(31)13-11-21/h6-9,14-16,21-22,31H,1-2,4-5,10-13H2,3H3/b25-16+.

What are the key properties of 4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol?

4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol has a molecular weight of 442.52 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol is sourced from PubChem (CID 143909118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).