2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene

C28H29F5O — CID 139758572

About 2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene

2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene (PubChem CID 139758572) has the molecular formula C28H29F5O and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene
• PubChem CID: 139758572
• Molecular Formula: C28H29F5O
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.21
• IUPAC Name: 2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene
• SMILES: CCCOc1c(F)cc(CCc2ccc(CCc3c(F)cc(CCC)cc3F)cc2F)cc1F
• InChI: InChI=1S/C28H29F5O/c1-3-5-19-14-24(30)22(25(31)15-19)11-8-18-6-9-21(23(29)13-18)10-7-20-16-26(32)28(27(33)17-20)34-12-4-2/h6,9,13-17H,3-5,7-8,10-12H2,1-2H3
• InChIKey: IJBFNOGQEVJYPR-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene?

The IUPAC name of 2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene (CID 139758572) is 2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene.

What is the SMILES notation for 2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene?

The canonical SMILES for 2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene is CCCOc1c(F)cc(CCc2ccc(CCc3c(F)cc(CCC)cc3F)cc2F)cc1F.

What is the InChIKey of 2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene?

The InChIKey is IJBFNOGQEVJYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F5O/c1-3-5-19-14-24(30)22(25(31)15-19)11-8-18-6-9-21(23(29)13-18)10-7-20-16-26(32)28(27(33)17-20)34-12-4-2/h6,9,13-17H,3-5,7-8,10-12H2,1-2H3.

What are the key properties of 2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene?

2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene has a molecular weight of 476.53 g/mol, XLogP of 7.69, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene is sourced from PubChem (CID 139758572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).