(1'S,4S)-6-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid

C35H38F2O4 — CID 143977244

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

(1'S,4S)-6-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid (PubChem CID 143977244) has the molecular formula C35H38F2O4 and a molecular weight of 560.68 g/mol. Its IUPAC name is (1'S,4S)-6-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'S,4S)-6-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
• PubChem CID: 143977244
• Molecular Formula: C35H38F2O4
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.27
• IUPAC Name: (1'S,4S)-6-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3ccc4c(c3F)[C@@]3(CCC4)CC[C@@H]3C(=O)O)cc2[C@H]2CCCC2(C)C)c1
• InChI: InChI=1S/C35H38F2O4/c1-34(2)15-5-7-27(34)25-18-21(8-11-24(25)26-19-23(40-3)10-12-29(26)36)20-41-30-13-9-22-6-4-16-35(31(22)32(30)37)17-14-28(35)33(38)39/h8-13,18-19,27-28H,4-7,14-17,20H2,1-3H3,(H,38,39)/t27-,28-,35+/m1/s1
• InChIKey: ALOCCAPEZBYEFS-WCABBKOESA-N
• XLogP: 8.58
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (1'S,4S)-6-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid (CID 143977244) is (1'S,4S)-6-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid.

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

The canonical SMILES for (1'S,4S)-6-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid is COc1ccc(F)c(-c2ccc(COc3ccc4c(c3F)[C@@]3(CCC4)CC[C@@H]3C(=O)O)cc2[C@H]2CCCC2(C)C)c1.

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

The InChIKey is ALOCCAPEZBYEFS-WCABBKOESA-N. The full InChI is InChI=1S/C35H38F2O4/c1-34(2)15-5-7-27(34)25-18-21(8-11-24(25)26-19-23(40-3)10-12-29(26)36)20-41-30-13-9-22-6-4-16-35(31(22)32(30)37)17-14-28(35)33(38)39/h8-13,18-19,27-28H,4-7,14-17,20H2,1-3H3,(H,38,39)/t27-,28-,35+/m1/s1.

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

(1'S,4S)-6-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid has a molecular weight of 560.68 g/mol, XLogP of 8.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,4S)-6-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid is sourced from PubChem (CID 143977244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).