2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid

C26H26O6S — CID 66865380

IUPAC2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESCOc1ccc(CCOC(=O)Cc2cccc(SCc3ccccc3C(=O)O)c2)cc1OC
InChIInChI=1S/C26H26O6S/c1-30-23-11-10-18(15-24(23)31-2)12-13-32-25(27)16-19-6-5-8-21(14-19)33-17-20-7-3-4-9-22(20)26(28)29/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)
InChIKeyFRPNKVWZMXYCNT-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.02
Rot. Bonds11

About 2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid

2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid (PubChem CID 66865380) has the molecular formula C26H26O6S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
PubChem CID66865380
Molecular FormulaC26H26O6S
Molecular Weight466.56 g/mol
Exact Mass466.15
IUPAC Name2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESCOc1ccc(CCOC(=O)Cc2cccc(SCc3ccccc3C(=O)O)c2)cc1OC
InChIInChI=1S/C26H26O6S/c1-30-23-11-10-18(15-24(23)31-2)12-13-32-25(27)16-19-6-5-8-21(14-19)33-17-20-7-3-4-9-22(20)26(28)29/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)
InChIKeyFRPNKVWZMXYCNT-UHFFFAOYSA-N
XLogP5.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401
2-(3-ethylphenoxy)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 55314701
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
2-(3,4-dimethoxyphenyl)ethyl N-(2,2-diphenylacetyl)carbamate
CID 54573334
2-phenoxyethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 134231770
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 3542675
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843710
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid
CID 66858506

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid (CID 66865380) is 2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid is COc1ccc(CCOC(=O)Cc2cccc(SCc3ccccc3C(=O)O)c2)cc1OC.
What is the InChIKey of 2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The InChIKey is FRPNKVWZMXYCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6S/c1-30-23-11-10-18(15-24(23)31-2)12-13-32-25(27)16-19-6-5-8-21(14-19)33-17-20-7-3-4-9-22(20)26(28)29/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29).
What are the key properties of 2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid has a molecular weight of 466.56 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 66865380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).