2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene

C28H31F3O — CID 143909328

About 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene

2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene (PubChem CID 143909328) has the molecular formula C28H31F3O and a molecular weight of 440.55 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene
• PubChem CID: 143909328
• Molecular Formula: C28H31F3O
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.23
• IUPAC Name: 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene
• SMILES: C=C(/C=C(/F)C(=C)CCC1CCC(c2ccc(-c3ccc(C)cc3)c(F)c2F)CC1)OC
• InChI: InChI=1S/C28H31F3O/c1-18-5-11-22(12-6-18)24-15-16-25(28(31)27(24)30)23-13-9-21(10-14-23)8-7-19(2)26(29)17-20(3)32-4/h5-6,11-12,15-17,21,23H,2-3,7-10,13-14H2,1,4H3/b26-17+
• InChIKey: MIYJUMKPWWLJLP-YZSQISJMSA-N
• XLogP: 8.56
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene?

The IUPAC name of 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene (CID 143909328) is 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene?

The canonical SMILES for 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene is C=C(/C=C(/F)C(=C)CCC1CCC(c2ccc(-c3ccc(C)cc3)c(F)c2F)CC1)OC.

What is the InChIKey of 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene?

The InChIKey is MIYJUMKPWWLJLP-YZSQISJMSA-N. The full InChI is InChI=1S/C28H31F3O/c1-18-5-11-22(12-6-18)24-15-16-25(28(31)27(24)30)23-13-9-21(10-14-23)8-7-19(2)26(29)17-20(3)32-4/h5-6,11-12,15-17,21,23H,2-3,7-10,13-14H2,1,4H3/b26-17+.

What are the key properties of 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene?

2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene has a molecular weight of 440.55 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene is sourced from PubChem (CID 143909328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).