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

C33H36F2O4 — CID 143977283

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

(3'S)-6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluoro-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 143977283) has the molecular formula C33H36F2O4 and a molecular weight of 534.64 g/mol. Its IUPAC name is (3'S)-6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluoro-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (3'S)-6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluoro-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
• PubChem CID: 143977283
• Molecular Formula: C33H36F2O4
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.26
• IUPAC Name: (3'S)-6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluoro-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3ccc4c(c3F)C3(CCC4)C(C(=O)O)[C@@H]3C)cc2CC(C)(C)C)c1
• InChI: InChI=1S/C33H36F2O4/c1-19-28(31(36)37)33(19)14-6-7-21-9-13-27(30(35)29(21)33)39-18-20-8-11-24(22(15-20)17-32(2,3)4)25-16-23(38-5)10-12-26(25)34/h8-13,15-16,19,28H,6-7,14,17-18H2,1-5H3,(H,36,37)/t19-,28?,33?/m0/s1
• InChIKey: YREKOQWPCVVLPQ-LBIDXNBHSA-N
• XLogP: 7.73
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3'S)-6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluoro-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (CID 143977283) is (3'S)-6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluoro-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

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

The canonical SMILES for (3'S)-6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluoro-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is COc1ccc(F)c(-c2ccc(COc3ccc4c(c3F)C3(CCC4)C(C(=O)O)[C@@H]3C)cc2CC(C)(C)C)c1.

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

The InChIKey is YREKOQWPCVVLPQ-LBIDXNBHSA-N. The full InChI is InChI=1S/C33H36F2O4/c1-19-28(31(36)37)33(19)14-6-7-21-9-13-27(30(35)29(21)33)39-18-20-8-11-24(22(15-20)17-32(2,3)4)25-16-23(38-5)10-12-26(25)34/h8-13,15-16,19,28H,6-7,14,17-18H2,1-5H3,(H,36,37)/t19-,28?,33?/m0/s1.

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

(3'S)-6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluoro-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 534.64 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3'S)-6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluoro-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 143977283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).