(3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

C34H37F3O4 — CID 143977214

About (3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

(3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 143977214) has the molecular formula C34H37F3O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is (3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
• PubChem CID: 143977214
• Molecular Formula: C34H37F3O4
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.26
• IUPAC Name: (3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
• SMILES: CCCC(C)(C)Cc1cc(COc2cc(F)c3c(c2F)C2(CC3)C(C(=O)O)[C@@H]2C)ccc1-c1cc(OC)ccc1F
• InChI: InChI=1S/C34H37F3O4/c1-6-12-33(3,4)17-21-14-20(7-9-23(21)25-15-22(40-5)8-10-26(25)35)18-41-28-16-27(36)24-11-13-34(30(24)31(28)37)19(2)29(34)32(38)39/h7-10,14-16,19,29H,6,11-13,17-18H2,1-5H3,(H,38,39)/t19-,29?,34?/m0/s1
• InChIKey: ZVLDSCYYQTYYRJ-JNMWLCEBSA-N
• XLogP: 8.26
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The IUPAC name of (3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 143977214) is (3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

What is the SMILES notation for (3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The canonical SMILES for (3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is CCCC(C)(C)Cc1cc(COc2cc(F)c3c(c2F)C2(CC3)C(C(=O)O)[C@@H]2C)ccc1-c1cc(OC)ccc1F.

What is the InChIKey of (3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The InChIKey is ZVLDSCYYQTYYRJ-JNMWLCEBSA-N. The full InChI is InChI=1S/C34H37F3O4/c1-6-12-33(3,4)17-21-14-20(7-9-23(21)25-15-22(40-5)8-10-26(25)35)18-41-28-16-27(36)24-11-13-34(30(24)31(28)37)19(2)29(34)32(38)39/h7-10,14-16,19,29H,6,11-13,17-18H2,1-5H3,(H,38,39)/t19-,29?,34?/m0/s1.

What are the key properties of (3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

(3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 566.66 g/mol, XLogP of 8.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 143977214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).