methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate

C26H28O3S — CID 18974083

IUPACmethyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCc2cc(CSC)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C26H28O3S/c1-28-26(27)23-14-11-20(12-15-23)9-6-10-24-17-22(19-30-2)13-16-25(24)29-18-21-7-4-3-5-8-21/h3-5,7-8,11-17H,6,9-10,18-19H2,1-2H3
InChIKeyWSJQMHRFSJMTIO-UHFFFAOYSA-N
MW420.57 g/mol
LogP6.09
Rot. Bonds10

About methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate

methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate (PubChem CID 18974083) has the molecular formula C26H28O3S and a molecular weight of 420.57 g/mol. Its IUPAC name is methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate
PubChem CID18974083
Molecular FormulaC26H28O3S
Molecular Weight420.57 g/mol
Exact Mass420.18
IUPAC Namemethyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCc2cc(CSC)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C26H28O3S/c1-28-26(27)23-14-11-20(12-15-23)9-6-10-24-17-22(19-30-2)13-16-25(24)29-18-21-7-4-3-5-8-21/h3-5,7-8,11-17H,6,9-10,18-19H2,1-2H3
InChIKeyWSJQMHRFSJMTIO-UHFFFAOYSA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate
CID 57218659
2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67659652
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 2-hydroxy-4-[3-(2-phenylmethoxyphenyl)propyl]benzoate
CID 18973824
4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide
CID 18974012
methyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate
CID 70346310
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide
CID 18974112
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 9172369

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate?
The IUPAC name of methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate (CID 18974083) is methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate.
What is the SMILES notation for methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate?
The canonical SMILES for methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate is COC(=O)c1ccc(CCCc2cc(CSC)ccc2OCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate?
The InChIKey is WSJQMHRFSJMTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3S/c1-28-26(27)23-14-11-20(12-15-23)9-6-10-24-17-22(19-30-2)13-16-25(24)29-18-21-7-4-3-5-8-21/h3-5,7-8,11-17H,6,9-10,18-19H2,1-2H3.
What are the key properties of methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate?
methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate has a molecular weight of 420.57 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate is sourced from PubChem (CID 18974083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).