2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid

C33H32F4O4 — CID 70901436

About 2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid

2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid (PubChem CID 70901436) has the molecular formula C33H32F4O4 and a molecular weight of 568.61 g/mol. Its IUPAC name is 2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid
• PubChem CID: 70901436
• Molecular Formula: C33H32F4O4
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.22
• IUPAC Name: 2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3ccc4c(c3F)C(CC(=O)O)CCC4(F)F)cc2C2=CCCC2(C)C)c1
• InChI: InChI=1S/C33H32F4O4/c1-32(2)13-4-5-25(32)23-15-19(6-8-22(23)24-17-21(40-3)7-10-27(24)34)18-41-28-11-9-26-30(31(28)35)20(16-29(38)39)12-14-33(26,36)37/h5-11,15,17,20H,4,12-14,16,18H2,1-3H3,(H,38,39)
• InChIKey: VQVWFQYIGNGROQ-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid?

The IUPAC name of 2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid (CID 70901436) is 2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid?

The canonical SMILES for 2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid is COc1ccc(F)c(-c2ccc(COc3ccc4c(c3F)C(CC(=O)O)CCC4(F)F)cc2C2=CCCC2(C)C)c1.

What is the InChIKey of 2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid?

The InChIKey is VQVWFQYIGNGROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4O4/c1-32(2)13-4-5-25(32)23-15-19(6-8-22(23)24-17-21(40-3)7-10-27(24)34)18-41-28-11-9-26-30(31(28)35)20(16-29(38)39)12-14-33(26,36)37/h5-11,15,17,20H,4,12-14,16,18H2,1-3H3,(H,38,39).

What are the key properties of 2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid?

2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid has a molecular weight of 568.61 g/mol, XLogP of 8.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,4,8-trifluoro-2,3-dihydro-1H-naphthalen-1-yl]acetic acid is sourced from PubChem (CID 70901436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).