methyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate

C20H23ClO3S — CID 122626494

IUPACmethyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate
SMILESCCc1ccc(OCc2c(CCC(=O)OC)cccc2SC)cc1Cl
InChIInChI=1S/C20H23ClO3S/c1-4-14-8-10-16(12-18(14)21)24-13-17-15(9-11-20(22)23-2)6-5-7-19(17)25-3/h5-8,10,12H,4,9,11,13H2,1-3H3
InChIKeyYJGVWJRIGNNCNI-UHFFFAOYSA-N
MW378.92 g/mol
LogP5.31
Rot. Bonds8

About methyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate

methyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate (PubChem CID 122626494) has the molecular formula C20H23ClO3S and a molecular weight of 378.92 g/mol. Its IUPAC name is methyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate
PubChem CID122626494
Molecular FormulaC20H23ClO3S
Molecular Weight378.92 g/mol
Exact Mass378.11
IUPAC Namemethyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate
SMILESCCc1ccc(OCc2c(CCC(=O)OC)cccc2SC)cc1Cl
InChIInChI=1S/C20H23ClO3S/c1-4-14-8-10-16(12-18(14)21)24-13-17-15(9-11-20(22)23-2)6-5-7-19(17)25-3/h5-8,10,12H,4,9,11,13H2,1-3H3
InChIKeyYJGVWJRIGNNCNI-UHFFFAOYSA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.92
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649098
methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate
CID 134634508
methyl 3-(4-ethoxy-2-ethylphenyl)propanoate
CID 82552040
[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate
CID 122626609
[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649969
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate
CID 123685242
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
2-chloro-4-ethoxy-1-ethylbenzene
CID 21064451
methyl 3-[4-(difluoromethoxy)-2-hydroxyphenyl]propanoate
CID 134634678
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792
methyl 3-(2-ethyl-4-hydroxyphenyl)propanoate
CID 69115976

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate?
The IUPAC name of methyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate (CID 122626494) is methyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate?
The canonical SMILES for methyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate is CCc1ccc(OCc2c(CCC(=O)OC)cccc2SC)cc1Cl.
What is the InChIKey of methyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate?
The InChIKey is YJGVWJRIGNNCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3S/c1-4-14-8-10-16(12-18(14)21)24-13-17-15(9-11-20(22)23-2)6-5-7-19(17)25-3/h5-8,10,12H,4,9,11,13H2,1-3H3.
What are the key properties of methyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate?
methyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate has a molecular weight of 378.92 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3-chloro-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl]propanoate is sourced from PubChem (CID 122626494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).