5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene

C30H21F7O — CID 159752884

About 5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene

5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene (PubChem CID 159752884) has the molecular formula C30H21F7O and a molecular weight of 530.48 g/mol. Its IUPAC name is 5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene
• PubChem CID: 159752884
• Molecular Formula: C30H21F7O
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.15
• IUPAC Name: 5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene
• SMILES: Cc1c(F)cc(OC(F)(F)c2c(F)cc(-c3ccc(-c4ccc(CC5CC5)cc4)cc3F)cc2F)cc1F
• InChI: InChI=1S/C30H21F7O/c1-16-24(31)14-22(15-25(16)32)38-30(36,37)29-27(34)12-21(13-28(29)35)23-9-8-20(11-26(23)33)19-6-4-18(5-7-19)10-17-2-3-17/h4-9,11-15,17H,2-3,10H2,1H3
• InChIKey: HHZLTXUVKFNLQM-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene?

The IUPAC name of 5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene (CID 159752884) is 5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene is Cc1c(F)cc(OC(F)(F)c2c(F)cc(-c3ccc(-c4ccc(CC5CC5)cc4)cc3F)cc2F)cc1F.

What is the InChIKey of 5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene?

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

What are the key properties of 5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene?

5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene has a molecular weight of 530.48 g/mol, XLogP of 9.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene is sourced from PubChem (CID 159752884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).