1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene

C31H20ClF9O2 — CID 90293824

About 1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene

1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene (PubChem CID 90293824) has the molecular formula C31H20ClF9O2 and a molecular weight of 630.93 g/mol. Its IUPAC name is 1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
• PubChem CID: 90293824
• Molecular Formula: C31H20ClF9O2
• Molecular Weight: 630.93 g/mol
• Exact Mass: 630.10
• IUPAC Name: 1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
• SMILES: CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(O/C=C/C(F)(F)F)c(F)c4)c(Cl)c3)c(F)c2)cc1
• InChI: InChI=1S/C31H20ClF9O2/c1-2-3-17-4-6-18(7-5-17)19-8-9-22(24(33)13-19)20-12-23(32)28(25(34)14-20)31(40,41)43-21-15-26(35)29(27(36)16-21)42-11-10-30(37,38)39/h4-16H,2-3H2,1H3/b11-10+
• InChIKey: XQQQHENWKAYNRK-ZHACJKMWSA-N
• XLogP: 10.77
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.93
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?

The IUPAC name of 1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene (CID 90293824) is 1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene.

What is the SMILES notation for 1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?

The canonical SMILES for 1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene is CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(O/C=C/C(F)(F)F)c(F)c4)c(Cl)c3)c(F)c2)cc1.

What is the InChIKey of 1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?

The InChIKey is XQQQHENWKAYNRK-ZHACJKMWSA-N. The full InChI is InChI=1S/C31H20ClF9O2/c1-2-3-17-4-6-18(7-5-17)19-8-9-22(24(33)13-19)20-12-23(32)28(25(34)14-20)31(40,41)43-21-15-26(35)29(27(36)16-21)42-11-10-30(37,38)39/h4-16H,2-3H2,1H3/b11-10+.

What are the key properties of 1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?

1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene has a molecular weight of 630.93 g/mol, XLogP of 10.77, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene is sourced from PubChem (CID 90293824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).