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

C35H38F2O4 — CID 143977202

IUPAC(1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1ccc(F)c(-c2cc(F)c(COc3ccc4c(c3)[C@@]3(CCC4)[C@H](C(=O)O)[C@@H]3C)cc2[C@@H]2CCCC2(C)C)c1
InChIInChI=1S/C35H38F2O4/c1-20-32(33(38)39)35(20)14-5-7-21-9-10-24(17-29(21)35)41-19-22-15-26(28-8-6-13-34(28,2)3)25(18-31(22)37)27-16-23(40-4)11-12-30(27)36/h9-12,15-18,20,28,32H,5-8,13-14,19H2,1-4H3,(H,38,39)/t20-,28-,32-,35-/m0/s1
InChIKeyHKZXGDCHLLGTHY-JHLLLDDKSA-N
MW560.68 g/mol
LogP8.44
Rot. Bonds7

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

(1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 143977202) has the molecular formula C35H38F2O4 and a molecular weight of 560.68 g/mol. Its IUPAC name is (1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
PubChem CID143977202
Molecular FormulaC35H38F2O4
Molecular Weight560.68 g/mol
Exact Mass560.27
IUPAC Name(1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1ccc(F)c(-c2cc(F)c(COc3ccc4c(c3)[C@@]3(CCC4)[C@H](C(=O)O)[C@@H]3C)cc2[C@@H]2CCCC2(C)C)c1
InChIInChI=1S/C35H38F2O4/c1-20-32(33(38)39)35(20)14-5-7-21-9-10-24(17-29(21)35)41-19-22-15-26(28-8-6-13-34(28,2)3)25(18-31(22)37)27-16-23(40-4)11-12-30(27)36/h9-12,15-18,20,28,32H,5-8,13-14,19H2,1-4H3,(H,38,39)/t20-,28-,32-,35-/m0/s1
InChIKeyHKZXGDCHLLGTHY-JHLLLDDKSA-N
XLogP8.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 76771693
(1'R,3S,3'R)-5-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 58380225
6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbaldehyde
CID 143977393
(1'R,3'S,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977426
3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788660
5-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 75112789
(1'S,3R)-5-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 45377308
(1'S,3R,3'R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid;ethyl (1'S,3S,3'S)-5-hydroxy-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 123702885
(3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 160553596
(1'R,3R)-5-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 58380311
methyl 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
CID 76548484
methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 160918371

Frequently Asked Questions

What is the IUPAC name of (1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of (1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (CID 143977202) is (1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for (1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for (1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is COc1ccc(F)c(-c2cc(F)c(COc3ccc4c(c3)[C@@]3(CCC4)[C@H](C(=O)O)[C@@H]3C)cc2[C@@H]2CCCC2(C)C)c1.
What is the InChIKey of (1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is HKZXGDCHLLGTHY-JHLLLDDKSA-N. The full InChI is InChI=1S/C35H38F2O4/c1-20-32(33(38)39)35(20)14-5-7-21-9-10-24(17-29(21)35)41-19-22-15-26(28-8-6-13-34(28,2)3)25(18-31(22)37)27-16-23(40-4)11-12-30(27)36/h9-12,15-18,20,28,32H,5-8,13-14,19H2,1-4H3,(H,38,39)/t20-,28-,32-,35-/m0/s1.
What are the key properties of (1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
(1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 560.68 g/mol, XLogP of 8.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 143977202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).