(2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid

C33H37FO4 — CID 59590929

About (2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid

(2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid (PubChem CID 59590929) has the molecular formula C33H37FO4 and a molecular weight of 516.65 g/mol. Its IUPAC name is (2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
• PubChem CID: 59590929
• Molecular Formula: C33H37FO4
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.27
• IUPAC Name: (2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@H]([C@@H](C)C(=O)O)CC4)cc2[C@@H]2CCCC2(C)C)c1
• InChI: InChI=1S/C33H37FO4/c1-20(32(35)36)25-13-9-22-8-10-24(18-27(22)25)38-19-21-7-12-26(29-17-23(37-4)11-14-31(29)34)28(16-21)30-6-5-15-33(30,2)3/h7-8,10-12,14,16-18,20,25,30H,5-6,9,13,15,19H2,1-4H3,(H,35,36)/t20-,25-,30+/m1/s1
• InChIKey: ZKOHUGUJAMJWBB-JDJWJRFQSA-N
• XLogP: 8.12
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid?

The IUPAC name of (2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid (CID 59590929) is (2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid.

What is the SMILES notation for (2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid?

The canonical SMILES for (2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid is COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@H]([C@@H](C)C(=O)O)CC4)cc2[C@@H]2CCCC2(C)C)c1.

What is the InChIKey of (2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid?

The InChIKey is ZKOHUGUJAMJWBB-JDJWJRFQSA-N. The full InChI is InChI=1S/C33H37FO4/c1-20(32(35)36)25-13-9-22-8-10-24(18-27(22)25)38-19-21-7-12-26(29-17-23(37-4)11-14-31(29)34)28(16-21)30-6-5-15-33(30,2)3/h7-8,10-12,14,16-18,20,25,30H,5-6,9,13,15,19H2,1-4H3,(H,35,36)/t20-,25-,30+/m1/s1.

What are the key properties of (2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid?

(2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid has a molecular weight of 516.65 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid is sourced from PubChem (CID 59590929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).