1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene

C36H33ClF6O — CID 59329524

About 1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene

1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene (PubChem CID 59329524) has the molecular formula C36H33ClF6O and a molecular weight of 631.10 g/mol. Its IUPAC name is 1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene.

Molecular Properties

• Compound Name: 1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene
• PubChem CID: 59329524
• Molecular Formula: C36H33ClF6O
• Molecular Weight: 631.10 g/mol
• Exact Mass: 630.21
• IUPAC Name: 1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(Cl)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C36H33ClF6O/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-14-28(32(38)18-24)25-11-15-29(33(39)19-25)26-12-16-30(34(40)20-26)36(42,43)44-27-13-17-31(37)35(41)21-27/h10-23H,2-9H2,1H3
• InChIKey: VJTKAXLHGLFNKV-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.10
LogP ≤ 5	12.21
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-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene?

The IUPAC name of 1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene (CID 59329524) is 1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene.

What is the SMILES notation for 1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene?

The canonical SMILES for 1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene is CCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(Cl)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene?

The InChIKey is VJTKAXLHGLFNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClF6O/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-14-28(32(38)18-24)25-11-15-29(33(39)19-25)26-12-16-30(34(40)20-26)36(42,43)44-27-13-17-31(37)35(41)21-27/h10-23H,2-9H2,1H3.

What are the key properties of 1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene?

1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene has a molecular weight of 631.10 g/mol, XLogP of 12.21, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene is sourced from PubChem (CID 59329524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).