(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid

C35H39FO3 — CID 58380374

About (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid

(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid (PubChem CID 58380374) has the molecular formula C35H39FO3 and a molecular weight of 526.69 g/mol. Its IUPAC name is (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
• PubChem CID: 58380374
• Molecular Formula: C35H39FO3
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.29
• IUPAC Name: (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
• SMILES: Cc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CCC4)CC[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c1
• InChI: InChI=1S/C35H39FO3/c1-22-8-13-32(36)28(18-22)26-12-9-23(19-27(26)29-7-5-15-34(29,2)3)21-39-25-11-10-24-6-4-16-35(31(24)20-25)17-14-30(35)33(37)38/h8-13,18-20,29-30H,4-7,14-17,21H2,1-3H3,(H,37,38)/t29-,30-,35+/m0/s1
• InChIKey: YSSLGFNAFCEPFO-FHFPRHJOSA-N
• XLogP: 8.74
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid?

The IUPAC name of (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid (CID 58380374) is (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid.

What is the SMILES notation for (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid?

The canonical SMILES for (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid is Cc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CCC4)CC[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c1.

What is the InChIKey of (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid?

The InChIKey is YSSLGFNAFCEPFO-FHFPRHJOSA-N. The full InChI is InChI=1S/C35H39FO3/c1-22-8-13-32(36)28(18-22)26-12-9-23(19-27(26)29-7-5-15-34(29,2)3)21-39-25-11-10-24-6-4-16-35(31(24)20-25)17-14-30(35)33(37)38/h8-13,18-20,29-30H,4-7,14-17,21H2,1-3H3,(H,37,38)/t29-,30-,35+/m0/s1.

What are the key properties of (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid?

(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid has a molecular weight of 526.69 g/mol, XLogP of 8.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid is sourced from PubChem (CID 58380374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).