1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene

C32H34F4O — CID 77470278

About 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene

1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene (PubChem CID 77470278) has the molecular formula C32H34F4O and a molecular weight of 510.62 g/mol. Its IUPAC name is 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene.

Molecular Properties

• Compound Name: 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene
• PubChem CID: 77470278
• Molecular Formula: C32H34F4O
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.25
• IUPAC Name: 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene
• SMILES: CCCCCc1ccc(-c2ccc(C=CC3CCC(c4ccc(OC)c(F)c4F)CC3)c(F)c2F)cc1
• InChI: InChI=1S/C32H34F4O/c1-3-4-5-6-21-7-12-23(13-8-21)26-18-17-25(29(33)30(26)34)16-11-22-9-14-24(15-10-22)27-19-20-28(37-2)32(36)31(27)35/h7-8,11-13,16-20,22,24H,3-6,9-10,14-15H2,1-2H3
• InChIKey: DOIXNRITAKZKMQ-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene?

The IUPAC name of 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene (CID 77470278) is 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene.

What is the SMILES notation for 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene?

The canonical SMILES for 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2ccc(C=CC3CCC(c4ccc(OC)c(F)c4F)CC3)c(F)c2F)cc1.

What is the InChIKey of 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene?

The InChIKey is DOIXNRITAKZKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4O/c1-3-4-5-6-21-7-12-23(13-8-21)26-18-17-25(29(33)30(26)34)16-11-22-9-14-24(15-10-22)27-19-20-28(37-2)32(36)31(27)35/h7-8,11-13,16-20,22,24H,3-6,9-10,14-15H2,1-2H3.

What are the key properties of 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene?

1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene has a molecular weight of 510.62 g/mol, XLogP of 9.64, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene is sourced from PubChem (CID 77470278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).