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

C35H43F3O3 — CID 143789229

IUPACcyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane
SMILESC1CC1.CC.CC1(C)CCCC1c1cc(COc2cccc(CCC(=O)O)c2)ccc1-c1cc(C(F)F)ccc1F
InChIInChI=1S/C30H31F3O3.C3H6.C2H6/c1-30(2)14-4-7-26(30)24-16-20(18-36-22-6-3-5-19(15-22)9-13-28(34)35)8-11-23(24)25-17-21(29(32)33)10-12-27(25)31;1-2-3-1;1-2/h3,5-6,8,10-12,15-17,26,29H,4,7,9,13-14,18H2,1-2H3,(H,34,35);1-3H2;1-2H3
InChIKeyCSXJJGUPCKQYMV-UHFFFAOYSA-N
MW568.72 g/mol
LogP10.52
Rot. Bonds9

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

cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane (PubChem CID 143789229) has the molecular formula C35H43F3O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane.

Molecular Properties

Compound Namecyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane
PubChem CID143789229
Molecular FormulaC35H43F3O3
Molecular Weight568.72 g/mol
Exact Mass568.32
IUPAC Namecyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane
SMILESC1CC1.CC.CC1(C)CCCC1c1cc(COc2cccc(CCC(=O)O)c2)ccc1-c1cc(C(F)F)ccc1F
InChIInChI=1S/C30H31F3O3.C3H6.C2H6/c1-30(2)14-4-7-26(30)24-16-20(18-36-22-6-3-5-19(15-22)9-13-28(34)35)8-11-23(24)25-17-21(29(32)33)10-12-27(25)31;1-2-3-1;1-2/h3,5-6,8,10-12,15-17,26,29H,4,7,9,13-14,18H2,1-2H3,(H,34,35);1-3H2;1-2H3
InChIKeyCSXJJGUPCKQYMV-UHFFFAOYSA-N
XLogP10.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 153244025
methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate
CID 143789301
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68731824
3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788660
(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid
CID 67428647
(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid
CID 71018765
[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane
CID 143977587
cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 143788798
cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid
CID 143789432
3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane
CID 143789080
cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 143789112
(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

Frequently Asked Questions

What is the IUPAC name of cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane?
The IUPAC name of cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane (CID 143789229) is cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane.
What is the SMILES notation for cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane?
The canonical SMILES for cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane is C1CC1.CC.CC1(C)CCCC1c1cc(COc2cccc(CCC(=O)O)c2)ccc1-c1cc(C(F)F)ccc1F.
What is the InChIKey of cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane?
The InChIKey is CSXJJGUPCKQYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O3.C3H6.C2H6/c1-30(2)14-4-7-26(30)24-16-20(18-36-22-6-3-5-19(15-22)9-13-28(34)35)8-11-23(24)25-17-21(29(32)33)10-12-27(25)31;1-2-3-1;1-2/h3,5-6,8,10-12,15-17,26,29H,4,7,9,13-14,18H2,1-2H3,(H,34,35);1-3H2;1-2H3.
What are the key properties of cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane?
cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane has a molecular weight of 568.72 g/mol, XLogP of 10.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane is sourced from PubChem (CID 143789229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).