ethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate

C23H27FO3S — CID 172640062

IUPACethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate
SMILESCCOC(=O)C(F)C(Sc1ccccc1)C1CC1CCc1ccc(OC)cc1
InChIInChI=1S/C23H27FO3S/c1-3-27-23(25)21(24)22(28-19-7-5-4-6-8-19)20-15-17(20)12-9-16-10-13-18(26-2)14-11-16/h4-8,10-11,13-14,17,20-22H,3,9,12,15H2,1-2H3
InChIKeyBVFYVPZBJQYOLT-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.33
Rot. Bonds10

About ethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate

ethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate (PubChem CID 172640062) has the molecular formula C23H27FO3S and a molecular weight of 402.53 g/mol. Its IUPAC name is ethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate
PubChem CID172640062
Molecular FormulaC23H27FO3S
Molecular Weight402.53 g/mol
Exact Mass402.17
IUPAC Nameethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate
SMILESCCOC(=O)C(F)C(Sc1ccccc1)C1CC1CCc1ccc(OC)cc1
InChIInChI=1S/C23H27FO3S/c1-3-27-23(25)21(24)22(28-19-7-5-4-6-8-19)20-15-17(20)12-9-16-10-13-18(26-2)14-11-16/h4-8,10-11,13-14,17,20-22H,3,9,12,15H2,1-2H3
InChIKeyBVFYVPZBJQYOLT-UHFFFAOYSA-N
XLogP5.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Butoxyphenyl)-3-(thiophen-2-yl)propanoic acid
CID 16737695
2-(4-(3-(Biphenyl-4-yloxy)propoxy)phenylthio)hexanoic acid
CID 45269452
2-(4-(3-(3-Isopropylphenoxy)propoxy)phenylthio)hexanoic acid
CID 45270286
2-(4-(3-(p-Tolyloxy)propoxy)phenylthio)hexanoic acid
CID 45272810
3-[3-Methyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137642604
3-[4-[[2-(Trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137656526
2-[2-(4-Fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid
CID 25095234
US10227360, Example 11
CID 118326562
[4-(2-Methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 24982821
7-{2-[3-(4-Methoxy-phenyl)-propyl]-thiophen-3-yl}-heptanoic acid
CID 15666582
(R)-5-(4-methoxyphenyl)-3-(4-(methylthio)phenyl)cyclohex-2-enone
CID 42628085
3-[3-(2-Methylpropyl)-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137634844

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate?
The IUPAC name of ethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate (CID 172640062) is ethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate?
The canonical SMILES for ethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate is CCOC(=O)C(F)C(Sc1ccccc1)C1CC1CCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate?
The InChIKey is BVFYVPZBJQYOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO3S/c1-3-27-23(25)21(24)22(28-19-7-5-4-6-8-19)20-15-17(20)12-9-16-10-13-18(26-2)14-11-16/h4-8,10-11,13-14,17,20-22H,3,9,12,15H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate?
ethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate has a molecular weight of 402.53 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-[2-[2-(4-methoxyphenyl)ethyl]cyclopropyl]-3-phenylsulfanylpropanoate is sourced from PubChem (CID 172640062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).