cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid

C35H45FO4 — CID 143789432

IUPACcyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid
SMILESC1CC1.COCc1ccc(-c2cc(OC)ccc2F)c(C2CCCCC2(C)C)c1.O=C(O)CCc1ccccc1
InChIInChI=1S/C23H29FO2.C9H10O2.C3H6/c1-23(2)12-6-5-7-21(23)19-13-16(15-25-3)8-10-18(19)20-14-17(26-4)9-11-22(20)24;10-9(11)7-6-8-4-2-1-3-5-8;1-2-3-1/h8-11,13-14,21H,5-7,12,15H2,1-4H3;1-5H,6-7H2,(H,10,11);1-3H2
InChIKeyAPAVEQQJJPLZSA-UHFFFAOYSA-N
MW548.74 g/mol
LogP9.21
Rot. Bonds8

About cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid

cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid (PubChem CID 143789432) has the molecular formula C35H45FO4 and a molecular weight of 548.74 g/mol. Its IUPAC name is cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid.

Molecular Properties

Compound Namecyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid
PubChem CID143789432
Molecular FormulaC35H45FO4
Molecular Weight548.74 g/mol
Exact Mass548.33
IUPAC Namecyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid
SMILESC1CC1.COCc1ccc(-c2cc(OC)ccc2F)c(C2CCCCC2(C)C)c1.O=C(O)CCc1ccccc1
InChIInChI=1S/C23H29FO2.C9H10O2.C3H6/c1-23(2)12-6-5-7-21(23)19-13-16(15-25-3)8-10-18(19)20-14-17(26-4)9-11-22(20)24;10-9(11)7-6-8-4-2-1-3-5-8;1-2-3-1/h8-11,13-14,21H,5-7,12,15H2,1-4H3;1-5H,6-7H2,(H,10,11);1-3H2
InChIKeyAPAVEQQJJPLZSA-UHFFFAOYSA-N
XLogP9.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid with MolForge

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Related Compounds

cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 143788798
3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane
CID 143789080
3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788660
cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane
CID 143789229
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68731824
3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 144688766
(3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid
CID 71018760
(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
cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 143789112
cyclopropane;3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789011
(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
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

Frequently Asked Questions

What is the IUPAC name of cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid?
The IUPAC name of cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid (CID 143789432) is cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid.
What is the SMILES notation for cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid?
The canonical SMILES for cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid is C1CC1.COCc1ccc(-c2cc(OC)ccc2F)c(C2CCCCC2(C)C)c1.O=C(O)CCc1ccccc1.
What is the InChIKey of cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid?
The InChIKey is APAVEQQJJPLZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO2.C9H10O2.C3H6/c1-23(2)12-6-5-7-21(23)19-13-16(15-25-3)8-10-18(19)20-14-17(26-4)9-11-22(20)24;10-9(11)7-6-8-4-2-1-3-5-8;1-2-3-1/h8-11,13-14,21H,5-7,12,15H2,1-4H3;1-5H,6-7H2,(H,10,11);1-3H2.
What are the key properties of cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid?
cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid has a molecular weight of 548.74 g/mol, XLogP of 9.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid is sourced from PubChem (CID 143789432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).