6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid

C34H32F4O4 — CID 77445177

IUPAC6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3ccc4c(c3F)C3(CCC4(F)F)CC3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIInChI=1S/C34H32F4O4/c1-32(2)12-4-5-24(32)22-15-19(6-8-21(22)23-16-20(41-3)7-10-27(23)35)18-42-28-11-9-25-29(30(28)36)33(13-14-34(25,37)38)17-26(33)31(39)40/h5-11,15-16,26H,4,12-14,17-18H2,1-3H3,(H,39,40)
InChIKeyGJPPSDRYCMTLPW-UHFFFAOYSA-N
MW580.62 g/mol
LogP8.65
Rot. Bonds7

About 6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid

6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 77445177) has the molecular formula C34H32F4O4 and a molecular weight of 580.62 g/mol. Its IUPAC name is 6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid
PubChem CID77445177
Molecular FormulaC34H32F4O4
Molecular Weight580.62 g/mol
Exact Mass580.22
IUPAC Name6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3ccc4c(c3F)C3(CCC4(F)F)CC3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIInChI=1S/C34H32F4O4/c1-32(2)12-4-5-24(32)22-15-19(6-8-21(22)23-16-20(41-3)7-10-27(23)35)18-42-28-11-9-25-29(30(28)36)33(13-14-34(25,37)38)17-26(33)31(39)40/h5-11,15-16,26H,4,12-14,17-18H2,1-3H3,(H,39,40)
InChIKeyGJPPSDRYCMTLPW-UHFFFAOYSA-N
XLogP8.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid with MolForge

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Related Compounds

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(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of 6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid (CID 77445177) is 6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for 6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for 6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid is COc1ccc(F)c(-c2ccc(COc3ccc4c(c3F)C3(CCC4(F)F)CC3C(=O)O)cc2C2=CCCC2(C)C)c1.
What is the InChIKey of 6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is GJPPSDRYCMTLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F4O4/c1-32(2)12-4-5-24(32)22-15-19(6-8-21(22)23-16-20(41-3)7-10-27(23)35)18-42-28-11-9-25-29(30(28)36)33(13-14-34(25,37)38)17-26(33)31(39)40/h5-11,15-16,26H,4,12-14,17-18H2,1-3H3,(H,39,40).
What are the key properties of 6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 580.62 g/mol, XLogP of 8.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1,5-trifluorospiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 77445177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).