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

C26H28O4S — CID 70346310

IUPACmethyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate
SMILESCOC(=O)c1ccc(CCCc2cc(S(C)=O)cc(C)c2OCc2ccccc2)cc1
InChIInChI=1S/C26H28O4S/c1-19-16-24(31(3)28)17-23(25(19)30-18-21-8-5-4-6-9-21)11-7-10-20-12-14-22(15-13-20)26(27)29-2/h4-6,8-9,12-17H,7,10-11,18H2,1-3H3
InChIKeyZIKPHEYJLJNZIJ-UHFFFAOYSA-N
MW436.57 g/mol
LogP5.27
Rot. Bonds9

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

methyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate (PubChem CID 70346310) has the molecular formula C26H28O4S and a molecular weight of 436.57 g/mol. Its IUPAC name is methyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate
PubChem CID70346310
Molecular FormulaC26H28O4S
Molecular Weight436.57 g/mol
Exact Mass436.17
IUPAC Namemethyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate
SMILESCOC(=O)c1ccc(CCCc2cc(S(C)=O)cc(C)c2OCc2ccccc2)cc1
InChIInChI=1S/C26H28O4S/c1-19-16-24(31(3)28)17-23(25(19)30-18-21-8-5-4-6-9-21)11-7-10-20-12-14-22(15-13-20)26(27)29-2/h4-6,8-9,12-17H,7,10-11,18H2,1-3H3
InChIKeyZIKPHEYJLJNZIJ-UHFFFAOYSA-N
XLogP5.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate
CID 18974083
4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide
CID 18974112
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzoate
CID 99965462
methyl 4-[3-(2-ethyl-5-hydroxyphenyl)propyl]benzoate
CID 67764675
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 3,5-bis[(3,4-dimethyl-5-phenylmethoxyphenyl)methoxy]-4-[(3,4,5-trimethylphenyl)methoxy]benzoate
CID 90391979
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate?
The IUPAC name of methyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate (CID 70346310) is methyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate.
What is the SMILES notation for methyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate?
The canonical SMILES for methyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate is COC(=O)c1ccc(CCCc2cc(S(C)=O)cc(C)c2OCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate?
The InChIKey is ZIKPHEYJLJNZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4S/c1-19-16-24(31(3)28)17-23(25(19)30-18-21-8-5-4-6-9-21)11-7-10-20-12-14-22(15-13-20)26(27)29-2/h4-6,8-9,12-17H,7,10-11,18H2,1-3H3.
What are the key properties of methyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate?
methyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate has a molecular weight of 436.57 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate is sourced from PubChem (CID 70346310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).