2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid

C26H24O6S — CID 66864803

IUPAC2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESCOC(=O)C(Cc1ccccc1)OC(=O)Cc1ccc(SCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H24O6S/c1-31-26(30)23(15-18-7-3-2-4-8-18)32-24(27)16-19-11-13-21(14-12-19)33-17-20-9-5-6-10-22(20)25(28)29/h2-14,23H,15-17H2,1H3,(H,28,29)
InChIKeyIGBYFFNGMOEBDO-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.55
Rot. Bonds10

About 2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid

2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid (PubChem CID 66864803) has the molecular formula C26H24O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
PubChem CID66864803
Molecular FormulaC26H24O6S
Molecular Weight464.54 g/mol
Exact Mass464.13
IUPAC Name2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESCOC(=O)C(Cc1ccccc1)OC(=O)Cc1ccc(SCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H24O6S/c1-31-26(30)23(15-18-7-3-2-4-8-18)32-24(27)16-19-11-13-21(14-12-19)33-17-20-9-5-6-10-22(20)25(28)29/h2-14,23H,15-17H2,1H3,(H,28,29)
InChIKeyIGBYFFNGMOEBDO-UHFFFAOYSA-N
XLogP4.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid (CID 66864803) is 2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid is COC(=O)C(Cc1ccccc1)OC(=O)Cc1ccc(SCc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The InChIKey is IGBYFFNGMOEBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O6S/c1-31-26(30)23(15-18-7-3-2-4-8-18)32-24(27)16-19-11-13-21(14-12-19)33-17-20-9-5-6-10-22(20)25(28)29/h2-14,23H,15-17H2,1H3,(H,28,29).
What are the key properties of 2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid has a molecular weight of 464.54 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 66864803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).