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

C28H31F3O2 — CID 143909353

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

2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methoxyphenyl)benzene (PubChem CID 143909353) has the molecular formula C28H31F3O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methoxyphenyl)benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methoxyphenyl)benzene
• PubChem CID: 143909353
• Molecular Formula: C28H31F3O2
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.23
• IUPAC Name: 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methoxyphenyl)benzene
• SMILES: C=C(/C=C(/F)C(=C)CCC1CCC(c2ccc(-c3ccc(OC)cc3)c(F)c2F)CC1)OC
• InChI: InChI=1S/C28H31F3O2/c1-18(26(29)17-19(2)32-3)5-6-20-7-9-21(10-8-20)24-15-16-25(28(31)27(24)30)22-11-13-23(33-4)14-12-22/h11-17,20-21H,1-2,5-10H2,3-4H3/b26-17+
• InChIKey: LZXYPAGAEAJLHW-YZSQISJMSA-N
• XLogP: 8.26
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
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 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methoxyphenyl)benzene?

The IUPAC name of 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methoxyphenyl)benzene (CID 143909353) is 2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methoxyphenyl)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-methoxyphenyl)benzene?

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

The InChIKey is LZXYPAGAEAJLHW-YZSQISJMSA-N. The full InChI is InChI=1S/C28H31F3O2/c1-18(26(29)17-19(2)32-3)5-6-20-7-9-21(10-8-20)24-15-16-25(28(31)27(24)30)22-11-13-23(33-4)14-12-22/h11-17,20-21H,1-2,5-10H2,3-4H3/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-methoxyphenyl)benzene?

2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methoxyphenyl)benzene has a molecular weight of 456.55 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 2 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-methoxyphenyl)benzene is sourced from PubChem (CID 143909353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).