1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene

C30H30F6O — CID 130191423

About 1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene

1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene (PubChem CID 130191423) has the molecular formula C30H30F6O and a molecular weight of 520.56 g/mol. Its IUPAC name is 1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene.

Molecular Properties

• Compound Name: 1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene
• PubChem CID: 130191423
• Molecular Formula: C30H30F6O
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.22
• IUPAC Name: 1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene
• SMILES: CCCCCc1cc(F)c(OCC2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CC2)c(F)c1
• InChI: InChI=1S/C30H30F6O/c1-2-3-4-5-19-12-27(34)30(28(35)13-19)37-17-18-6-8-20(9-7-18)21-10-11-23(24(31)14-21)22-15-25(32)29(36)26(33)16-22/h10-16,18,20H,2-9,17H2,1H3
• InChIKey: QRDVRZSHGSIFBF-UHFFFAOYSA-N
• XLogP: 9.27
• 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	520.56
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene?

The IUPAC name of 1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene (CID 130191423) is 1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene.

What is the SMILES notation for 1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene?

The canonical SMILES for 1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene is CCCCCc1cc(F)c(OCC2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CC2)c(F)c1.

What is the InChIKey of 1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene?

The InChIKey is QRDVRZSHGSIFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6O/c1-2-3-4-5-19-12-27(34)30(28(35)13-19)37-17-18-6-8-20(9-7-18)21-10-11-23(24(31)14-21)22-15-25(32)29(36)26(33)16-22/h10-16,18,20H,2-9,17H2,1H3.

What are the key properties of 1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene?

1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene has a molecular weight of 520.56 g/mol, XLogP of 9.27, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene is sourced from PubChem (CID 130191423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).