cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate

C34H41FO5 — CID 143789112

IUPACcyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
SMILESC1CC1.COC(=O)CCc1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C3OCCCC3(C)C)c2)c1
InChIInChI=1S/C31H35FO5.C3H6/c1-31(2)15-6-16-36-30(31)27-18-22(9-12-25(27)26-19-23(34-3)11-13-28(26)32)20-37-24-8-5-7-21(17-24)10-14-29(33)35-4;1-2-3-1/h5,7-9,11-13,17-19,30H,6,10,14-16,20H2,1-4H3;1-3H2
InChIKeyGSVIIBRVYLWEGS-UHFFFAOYSA-N
MW548.70 g/mol
LogP8.23
Rot. Bonds9

About cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate

cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate (PubChem CID 143789112) has the molecular formula C34H41FO5 and a molecular weight of 548.70 g/mol. Its IUPAC name is cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namecyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
PubChem CID143789112
Molecular FormulaC34H41FO5
Molecular Weight548.70 g/mol
Exact Mass548.29
IUPAC Namecyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
SMILESC1CC1.COC(=O)CCc1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C3OCCCC3(C)C)c2)c1
InChIInChI=1S/C31H35FO5.C3H6/c1-31(2)15-6-16-36-30(31)27-18-22(9-12-25(27)26-19-23(34-3)11-13-28(26)32)20-37-24-8-5-7-21(17-24)10-14-29(33)35-4;1-2-3-1/h5,7-9,11-13,17-19,30H,6,10,14-16,20H2,1-4H3;1-3H2
InChIKeyGSVIIBRVYLWEGS-UHFFFAOYSA-N
XLogP8.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598961
cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate
CID 143789478
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68731824
cyclopropane;3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789011
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
cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid
CID 143789432
2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate
CID 158698688
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
cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 143788798
(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
3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane
CID 143789080

Frequently Asked Questions

What is the IUPAC name of cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate (CID 143789112) is cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate is C1CC1.COC(=O)CCc1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C3OCCCC3(C)C)c2)c1.
What is the InChIKey of cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is GSVIIBRVYLWEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FO5.C3H6/c1-31(2)15-6-16-36-30(31)27-18-22(9-12-25(27)26-19-23(34-3)11-13-28(26)32)20-37-24-8-5-7-21(17-24)10-14-29(33)35-4;1-2-3-1/h5,7-9,11-13,17-19,30H,6,10,14-16,20H2,1-4H3;1-3H2.
What are the key properties of cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate?
cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 548.70 g/mol, XLogP of 8.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 143789112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).