1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene

C32H20ClF9O — CID 129036607

About 1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene

1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene (PubChem CID 129036607) has the molecular formula C32H20ClF9O and a molecular weight of 626.95 g/mol. Its IUPAC name is 1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene.

Molecular Properties

• Compound Name: 1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene
• PubChem CID: 129036607
• Molecular Formula: C32H20ClF9O
• Molecular Weight: 626.95 g/mol
• Exact Mass: 626.11
• IUPAC Name: 1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene
• SMILES: CCCCCc1cc(F)c(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(Cl)c1
• InChI: InChI=1S/C32H20ClF9O/c1-2-3-4-5-17-10-22(33)29(24(35)11-17)20-9-8-19(23(34)14-20)7-6-18-12-25(36)30(26(37)13-18)32(41,42)43-21-15-27(38)31(40)28(39)16-21/h8-16H,2-5H2,1H3
• InChIKey: MOBVVKBETLYPEZ-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.95
LogP ≤ 5	10.24
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene?

The IUPAC name of 1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene (CID 129036607) is 1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene.

What is the SMILES notation for 1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene?

The canonical SMILES for 1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene is CCCCCc1cc(F)c(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(Cl)c1.

What is the InChIKey of 1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene?

The InChIKey is MOBVVKBETLYPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20ClF9O/c1-2-3-4-5-17-10-22(33)29(24(35)11-17)20-9-8-19(23(34)14-20)7-6-18-12-25(36)30(26(37)13-18)32(41,42)43-21-15-27(38)31(40)28(39)16-21/h8-16H,2-5H2,1H3.

What are the key properties of 1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene?

1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene has a molecular weight of 626.95 g/mol, XLogP of 10.24, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene is sourced from PubChem (CID 129036607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).