2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]phenyl]benzene

C30H21F7O — CID 123728436

About 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]phenyl]benzene

2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]phenyl]benzene (PubChem CID 123728436) has the molecular formula C30H21F7O and a molecular weight of 530.48 g/mol. Its IUPAC name is 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]phenyl]benzene
• PubChem CID: 123728436
• Molecular Formula: C30H21F7O
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.15
• IUPAC Name: 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]phenyl]benzene
• SMILES: CCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(OC=CC(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C30H21F7O/c1-2-3-17-4-7-21(24(31)12-17)18-5-8-22(25(32)13-18)19-6-9-23(26(33)14-19)20-15-27(34)30(28(35)16-20)38-11-10-29(36)37/h4-16,29H,2-3H2,1H3
• InChIKey: JGTQXZMUTCGCAE-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]phenyl]benzene (CID 123728436) is 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]phenyl]benzene.

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

The canonical SMILES for 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]phenyl]benzene is CCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(OC=CC(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]phenyl]benzene?

The InChIKey is JGTQXZMUTCGCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F7O/c1-2-3-17-4-7-21(24(31)12-17)18-5-8-22(25(32)13-18)19-6-9-23(26(33)14-19)20-15-27(34)30(28(35)16-20)38-11-10-29(36)37/h4-16,29H,2-3H2,1H3.

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

2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]phenyl]benzene has a molecular weight of 530.48 g/mol, XLogP of 9.49, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]phenyl]benzene is sourced from PubChem (CID 123728436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).