1-chloro-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene

C34H20ClF9O — CID 59303987

About 1-chloro-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene

1-chloro-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene (PubChem CID 59303987) has the molecular formula C34H20ClF9O and a molecular weight of 650.97 g/mol. Its IUPAC name is 1-chloro-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene.

Molecular Properties

• Compound Name: 1-chloro-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene
• PubChem CID: 59303987
• Molecular Formula: C34H20ClF9O
• Molecular Weight: 650.97 g/mol
• Exact Mass: 650.11
• IUPAC Name: 1-chloro-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene
• SMILES: CCCc1ccc(-c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1
• InChI: InChI=1S/C34H20ClF9O/c1-2-3-17-4-6-18(7-5-17)19-10-24(35)31(26(37)11-19)21-14-27(38)32(28(39)15-21)34(43,44)45-22-8-9-23(25(36)16-22)20-12-29(40)33(42)30(41)13-20/h4-16H,2-3H2,1H3
• InChIKey: LZDCUVRQIALJRK-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.97
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene?

The IUPAC name of 1-chloro-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene (CID 59303987) is 1-chloro-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene.

What is the SMILES notation for 1-chloro-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene?

The canonical SMILES for 1-chloro-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene is CCCc1ccc(-c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c2)cc1.

What is the InChIKey of 1-chloro-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene?

The InChIKey is LZDCUVRQIALJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20ClF9O/c1-2-3-17-4-6-18(7-5-17)19-10-24(35)31(26(37)11-19)21-14-27(38)32(28(39)15-21)34(43,44)45-22-8-9-23(25(36)16-22)20-12-29(40)33(42)30(41)13-20/h4-16H,2-3H2,1H3.

What are the key properties of 1-chloro-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene?

1-chloro-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene has a molecular weight of 650.97 g/mol, XLogP of 11.40, 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-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene is sourced from PubChem (CID 59303987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).