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

C34H36F2O4 — CID 58379717

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

(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58379717) has the molecular formula C34H36F2O4 and a molecular weight of 546.65 g/mol. Its IUPAC name is (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
• PubChem CID: 58379717
• Molecular Formula: C34H36F2O4
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.26
• IUPAC Name: (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3ccc4c(c3F)[C@]3(CCC4)C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c1
• InChI: InChI=1S/C34H36F2O4/c1-33(2)14-5-7-26(33)24-16-20(8-11-23(24)25-17-22(39-3)10-12-28(25)35)19-40-29-13-9-21-6-4-15-34(30(21)31(29)36)18-27(34)32(37)38/h8-13,16-17,26-27H,4-7,14-15,18-19H2,1-3H3,(H,37,38)/t26-,27-,34+/m0/s1
• InChIKey: XUHVNASBWIGDAU-IYKVEEHISA-N
• XLogP: 8.19
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (CID 58379717) is (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

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

The canonical SMILES for (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is COc1ccc(F)c(-c2ccc(COc3ccc4c(c3F)[C@]3(CCC4)C[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-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?

The InChIKey is XUHVNASBWIGDAU-IYKVEEHISA-N. The full InChI is InChI=1S/C34H36F2O4/c1-33(2)14-5-7-26(33)24-16-20(8-11-23(24)25-17-22(39-3)10-12-28(25)35)19-40-29-13-9-21-6-4-15-34(30(21)31(29)36)18-27(34)32(37)38/h8-13,16-17,26-27H,4-7,14-15,18-19H2,1-3H3,(H,37,38)/t26-,27-,34+/m0/s1.

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

(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 546.65 g/mol, XLogP of 8.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58379717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).