ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate

C32H37FO6S — CID 67430303

IUPACethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate
SMILESCCCS(=O)(=O)c1cc(COc2cccc([C@H](CC(=O)OCC)CC3CC3)c2)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C32H37FO6S/c1-4-15-40(35,36)31-17-23(11-13-28(31)29-20-26(37-3)12-14-30(29)33)21-39-27-8-6-7-24(18-27)25(16-22-9-10-22)19-32(34)38-5-2/h6-8,11-14,17-18,20,22,25H,4-5,9-10,15-16,19,21H2,1-3H3/t25-/m0/s1
InChIKeyWBHRGZQONGCCML-VWLOTQADSA-N
MW568.71 g/mol
LogP7.10
Rot. Bonds14

About ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate

ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate (PubChem CID 67430303) has the molecular formula C32H37FO6S and a molecular weight of 568.71 g/mol. Its IUPAC name is ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate
PubChem CID67430303
Molecular FormulaC32H37FO6S
Molecular Weight568.71 g/mol
Exact Mass568.23
IUPAC Nameethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate
SMILESCCCS(=O)(=O)c1cc(COc2cccc([C@H](CC(=O)OCC)CC3CC3)c2)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C32H37FO6S/c1-4-15-40(35,36)31-17-23(11-13-28(31)29-20-26(37-3)12-14-30(29)33)21-39-27-8-6-7-24(18-27)25(16-22-9-10-22)19-32(34)38-5-2/h6-8,11-14,17-18,20,22,25H,4-5,9-10,15-16,19,21H2,1-3H3/t25-/m0/s1
InChIKeyWBHRGZQONGCCML-VWLOTQADSA-N
XLogP7.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate
CID 67431425
(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
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
4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane
CID 143789135
4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid
CID 143788840
(3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane
CID 161258805
(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
ethyl 4-cyclopropyl-3-(3-hydroxyphenyl)butanoate
CID 76598792
(E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid
CID 67431532

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate?
The IUPAC name of ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate (CID 67430303) is ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate.
What is the SMILES notation for ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate?
The canonical SMILES for ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate is CCCS(=O)(=O)c1cc(COc2cccc([C@H](CC(=O)OCC)CC3CC3)c2)ccc1-c1cc(OC)ccc1F.
What is the InChIKey of ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate?
The InChIKey is WBHRGZQONGCCML-VWLOTQADSA-N. The full InChI is InChI=1S/C32H37FO6S/c1-4-15-40(35,36)31-17-23(11-13-28(31)29-20-26(37-3)12-14-30(29)33)21-39-27-8-6-7-24(18-27)25(16-22-9-10-22)19-32(34)38-5-2/h6-8,11-14,17-18,20,22,25H,4-5,9-10,15-16,19,21H2,1-3H3/t25-/m0/s1.
What are the key properties of ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate?
ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate has a molecular weight of 568.71 g/mol, XLogP of 7.10, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate is sourced from PubChem (CID 67430303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).