cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid

C33H38F2O4 — CID 143788798

IUPACcyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESC1CC1.COc1ccc(F)c(-c2ccc(COc3cccc(CCC(=O)O)c3F)cc2C2CCCC2(C)C)c1
InChIInChI=1S/C30H32F2O4.C3H6/c1-30(2)15-5-7-25(30)23-16-19(9-12-22(23)24-17-21(35-3)11-13-26(24)31)18-36-27-8-4-6-20(29(27)32)10-14-28(33)34;1-2-3-1/h4,6,8-9,11-13,16-17,25H,5,7,10,14-15,18H2,1-3H3,(H,33,34);1-3H2
InChIKeyVDYMWFVHVFDYSH-UHFFFAOYSA-N
MW536.66 g/mol
LogP8.70
Rot. Bonds9

About cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid

cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 143788798) has the molecular formula C33H38F2O4 and a molecular weight of 536.66 g/mol. Its IUPAC name is cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Namecyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID143788798
Molecular FormulaC33H38F2O4
Molecular Weight536.66 g/mol
Exact Mass536.27
IUPAC Namecyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESC1CC1.COc1ccc(F)c(-c2ccc(COc3cccc(CCC(=O)O)c3F)cc2C2CCCC2(C)C)c1
InChIInChI=1S/C30H32F2O4.C3H6/c1-30(2)15-5-7-25(30)23-16-19(9-12-22(23)24-17-21(35-3)11-13-26(24)31)18-36-27-8-4-6-20(29(27)32)10-14-28(33)34;1-2-3-1/h4,6,8-9,11-13,16-17,25H,5,7,10,14-15,18H2,1-3H3,(H,33,34);1-3H2
InChIKeyVDYMWFVHVFDYSH-UHFFFAOYSA-N
XLogP8.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane
CID 143789080
cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid
CID 143789432
(3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid
CID 71018760
3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788660
(1'S,4S)-6-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
CID 143977244
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68731824
(2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 59590929
methyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate
CID 143789368
(3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 148630502
cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane
CID 143789229
3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 67429846
(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

Frequently Asked Questions

What is the IUPAC name of cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 143788798) is cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid is C1CC1.COc1ccc(F)c(-c2ccc(COc3cccc(CCC(=O)O)c3F)cc2C2CCCC2(C)C)c1.
What is the InChIKey of cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is VDYMWFVHVFDYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2O4.C3H6/c1-30(2)15-5-7-25(30)23-16-19(9-12-22(23)24-17-21(35-3)11-13-26(24)31)18-36-27-8-4-6-20(29(27)32)10-14-28(33)34;1-2-3-1/h4,6,8-9,11-13,16-17,25H,5,7,10,14-15,18H2,1-3H3,(H,33,34);1-3H2.
What are the key properties of cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 536.66 g/mol, XLogP of 8.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 143788798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).