methyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate

C26H28O4S — CID 10478195

IUPACmethyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate
SMILESCOC(=O)CCSC(Cc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C26H28O4S/c1-28-23-14-10-22(11-15-23)25(31-17-16-26(27)29-2)18-20-8-12-24(13-9-20)30-19-21-6-4-3-5-7-21/h3-15,25H,16-19H2,1-2H3
InChIKeyXOLPRWRPYRKDPI-UHFFFAOYSA-N
MW436.57 g/mol
LogP5.85
Rot. Bonds11

About methyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate

methyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate (PubChem CID 10478195) has the molecular formula C26H28O4S and a molecular weight of 436.57 g/mol. Its IUPAC name is methyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate
PubChem CID10478195
Molecular FormulaC26H28O4S
Molecular Weight436.57 g/mol
Exact Mass436.17
IUPAC Namemethyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate
SMILESCOC(=O)CCSC(Cc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C26H28O4S/c1-28-23-14-10-22(11-15-23)25(31-17-16-26(27)29-2)18-20-8-12-24(13-9-20)30-19-21-6-4-3-5-7-21/h3-15,25H,16-19H2,1-2H3
InChIKeyXOLPRWRPYRKDPI-UHFFFAOYSA-N
XLogP5.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate (CID 10478195) is methyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate is COC(=O)CCSC(Cc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate?
The InChIKey is XOLPRWRPYRKDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4S/c1-28-23-14-10-22(11-15-23)25(31-17-16-26(27)29-2)18-20-8-12-24(13-9-20)30-19-21-6-4-3-5-7-21/h3-15,25H,16-19H2,1-2H3.
What are the key properties of methyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate?
methyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate has a molecular weight of 436.57 g/mol, XLogP of 5.85, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylpropanoate is sourced from PubChem (CID 10478195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).