3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

C35H37FO4 — CID 90372367

About 3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 90372367) has the molecular formula C35H37FO4 and a molecular weight of 540.68 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
• PubChem CID: 90372367
• Molecular Formula: C35H37FO4
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.27
• IUPAC Name: 3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
• SMILES: COc1ccc(F)c(-c2ccc(C3CCc4ccc(C(CC(=O)O)C5CC5)cc4O3)cc2C2=CCCC2(C)C)c1
• InChI: InChI=1S/C35H37FO4/c1-35(2)16-4-5-30(35)28-17-24(10-13-26(28)29-19-25(39-3)12-14-31(29)36)32-15-11-22-8-9-23(18-33(22)40-32)27(20-34(37)38)21-6-7-21/h5,8-10,12-14,17-19,21,27,32H,4,6-7,11,15-16,20H2,1-3H3,(H,37,38)
• InChIKey: WTTTUVQKBWSSEH-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 90372367) is 3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is COc1ccc(F)c(-c2ccc(C3CCc4ccc(C(CC(=O)O)C5CC5)cc4O3)cc2C2=CCCC2(C)C)c1.

What is the InChIKey of 3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The InChIKey is WTTTUVQKBWSSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FO4/c1-35(2)16-4-5-30(35)28-17-24(10-13-26(28)29-19-25(39-3)12-14-31(29)36)32-15-11-22-8-9-23(18-33(22)40-32)27(20-34(37)38)21-6-7-21/h5,8-10,12-14,17-19,21,27,32H,4,6-7,11,15-16,20H2,1-3H3,(H,37,38).

What are the key properties of 3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 540.68 g/mol, XLogP of 8.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 90372367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).