ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate

C36H43FO6 — CID 67431425

IUPACethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate
SMILESCCOC(=O)CC(CC1CC1)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C3(O)OCCCC3(C)C)c2)c1
InChIInChI=1S/C36H43FO6/c1-5-41-34(38)21-27(18-24-10-11-24)26-8-6-9-29(20-26)42-23-25-12-14-30(31-22-28(40-4)13-15-33(31)37)32(19-25)36(39)35(2,3)16-7-17-43-36/h6,8-9,12-15,19-20,22,24,27,39H,5,7,10-11,16-18,21,23H2,1-4H3
InChIKeyBGJUITKSVMIUQB-UHFFFAOYSA-N
MW590.73 g/mol
LogP7.90
Rot. Bonds12

About ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate

ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate (PubChem CID 67431425) has the molecular formula C36H43FO6 and a molecular weight of 590.73 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate
PubChem CID67431425
Molecular FormulaC36H43FO6
Molecular Weight590.73 g/mol
Exact Mass590.30
IUPAC Nameethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate
SMILESCCOC(=O)CC(CC1CC1)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C3(O)OCCCC3(C)C)c2)c1
InChIInChI=1S/C36H43FO6/c1-5-41-34(38)21-27(18-24-10-11-24)26-8-6-9-29(20-26)42-23-25-12-14-30(31-22-28(40-4)13-15-33(31)37)32(19-25)36(39)35(2,3)16-7-17-43-36/h6,8-9,12-15,19-20,22,24,27,39H,5,7,10-11,16-18,21,23H2,1-4H3
InChIKeyBGJUITKSVMIUQB-UHFFFAOYSA-N
XLogP7.90
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate
CID 67430303
(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 68986163
[5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium
CID 143789307
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-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 143789112
methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate
CID 143789301
4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane
CID 143789135
(4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol
CID 89193073
(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
methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate
CID 71018668
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate?
The IUPAC name of ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate (CID 67431425) is ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate.
What is the SMILES notation for ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate?
The canonical SMILES for ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate is CCOC(=O)CC(CC1CC1)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C3(O)OCCCC3(C)C)c2)c1.
What is the InChIKey of ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate?
The InChIKey is BGJUITKSVMIUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FO6/c1-5-41-34(38)21-27(18-24-10-11-24)26-8-6-9-29(20-26)42-23-25-12-14-30(31-22-28(40-4)13-15-33(31)37)32(19-25)36(39)35(2,3)16-7-17-43-36/h6,8-9,12-15,19-20,22,24,27,39H,5,7,10-11,16-18,21,23H2,1-4H3.
What are the key properties of ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate?
ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate has a molecular weight of 590.73 g/mol, XLogP of 7.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate is sourced from PubChem (CID 67431425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).