2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid

C32H37FO5 — CID 70970436

About 2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid

2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid (PubChem CID 70970436) has the molecular formula C32H37FO5 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid
• PubChem CID: 70970436
• Molecular Formula: C32H37FO5
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.26
• IUPAC Name: 2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@](C)(CC(=O)O)CC4)cc2C(OC)C(C)(C)C)c1
• InChI: InChI=1S/C32H37FO5/c1-31(2,3)30(37-6)26-15-20(7-11-24(26)25-16-22(36-5)10-12-28(25)33)19-38-23-9-8-21-13-14-32(4,18-29(34)35)27(21)17-23/h7-12,15-17,30H,13-14,18-19H2,1-6H3,(H,34,35)/t30?,32-/m1/s1
• InChIKey: HYLUYAPRBLMPJX-BDJZEIKTSA-N
• XLogP: 7.49
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid?

The IUPAC name of 2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid (CID 70970436) is 2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid.

What is the SMILES notation for 2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid?

The canonical SMILES for 2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid is COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@](C)(CC(=O)O)CC4)cc2C(OC)C(C)(C)C)c1.

What is the InChIKey of 2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid?

The InChIKey is HYLUYAPRBLMPJX-BDJZEIKTSA-N. The full InChI is InChI=1S/C32H37FO5/c1-31(2,3)30(37-6)26-15-20(7-11-24(26)25-16-22(36-5)10-12-28(25)33)19-38-23-9-8-21-13-14-32(4,18-29(34)35)27(21)17-23/h7-12,15-17,30H,13-14,18-19H2,1-6H3,(H,34,35)/t30?,32-/m1/s1.

What are the key properties of 2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid?

2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid has a molecular weight of 520.64 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid is sourced from PubChem (CID 70970436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).