cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate

C34H43FO5 — CID 143789478

IUPACcyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate
SMILESC1CC1.CCC(C)(C)C(OC)c1cc(COc2cccc(CCC(=O)OC)c2)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C31H37FO5.C3H6/c1-7-31(2,3)30(36-6)27-18-22(11-14-25(27)26-19-23(34-4)13-15-28(26)32)20-37-24-10-8-9-21(17-24)12-16-29(33)35-5;1-2-3-1/h8-11,13-15,17-19,30H,7,12,16,20H2,1-6H3;1-3H2
InChIKeyIPVJEOHHANOMMC-UHFFFAOYSA-N
MW550.71 g/mol
LogP8.48
Rot. Bonds12

About cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate

cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate (PubChem CID 143789478) has the molecular formula C34H43FO5 and a molecular weight of 550.71 g/mol. Its IUPAC name is cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namecyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate
PubChem CID143789478
Molecular FormulaC34H43FO5
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC Namecyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate
SMILESC1CC1.CCC(C)(C)C(OC)c1cc(COc2cccc(CCC(=O)OC)c2)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C31H37FO5.C3H6/c1-7-31(2,3)30(36-6)27-18-22(11-14-25(27)26-19-23(34-4)13-15-28(26)32)20-37-24-10-8-9-21(17-24)12-16-29(33)35-5;1-2-3-1/h8-11,13-15,17-19,30H,7,12,16,20H2,1-6H3;1-3H2
InChIKeyIPVJEOHHANOMMC-UHFFFAOYSA-N
XLogP8.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788456
cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 143789112
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
3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789065
cyclopropane;3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789011
[(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid
CID 156844181
methyl (1'R,4R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
CID 67362109
(3S)-5-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-methylpentanoic acid
CID 70834991
methyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate
CID 143789368
cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 143789115
(3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 67431649
(3R)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 67432452

Frequently Asked Questions

What is the IUPAC name of cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate (CID 143789478) is cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate is C1CC1.CCC(C)(C)C(OC)c1cc(COc2cccc(CCC(=O)OC)c2)ccc1-c1cc(OC)ccc1F.
What is the InChIKey of cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is IPVJEOHHANOMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FO5.C3H6/c1-7-31(2,3)30(36-6)27-18-22(11-14-25(27)26-19-23(34-4)13-15-28(26)32)20-37-24-10-8-9-21(17-24)12-16-29(33)35-5;1-2-3-1/h8-11,13-15,17-19,30H,7,12,16,20H2,1-6H3;1-3H2.
What are the key properties of cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate?
cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 550.71 g/mol, XLogP of 8.48, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 143789478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).