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

C26H24O6S — CID 66864663

IUPAC2-[[3-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESCOC(=O)C(Cc1ccccc1)OC(=O)Cc1cccc(SCc2ccccc2C(=O)O)c1
InChIInChI=1S/C26H24O6S/c1-31-26(30)23(15-18-8-3-2-4-9-18)32-24(27)16-19-10-7-12-21(14-19)33-17-20-11-5-6-13-22(20)25(28)29/h2-14,23H,15-17H2,1H3,(H,28,29)
InChIKeyTUUFTMIGNYKJRE-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.55
Rot. Bonds10

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

2-[[3-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid (PubChem CID 66864663) has the molecular formula C26H24O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[[3-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
PubChem CID66864663
Molecular FormulaC26H24O6S
Molecular Weight464.54 g/mol
Exact Mass464.13
IUPAC Name2-[[3-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESCOC(=O)C(Cc1ccccc1)OC(=O)Cc1cccc(SCc2ccccc2C(=O)O)c1
InChIInChI=1S/C26H24O6S/c1-31-26(30)23(15-18-8-3-2-4-9-18)32-24(27)16-19-10-7-12-21(14-19)33-17-20-11-5-6-13-22(20)25(28)29/h2-14,23H,15-17H2,1H3,(H,28,29)
InChIKeyTUUFTMIGNYKJRE-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[3-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid (CID 66864663) is 2-[[3-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid is COC(=O)C(Cc1ccccc1)OC(=O)Cc1cccc(SCc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The InChIKey is TUUFTMIGNYKJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O6S/c1-31-26(30)23(15-18-8-3-2-4-9-18)32-24(27)16-19-10-7-12-21(14-19)33-17-20-11-5-6-13-22(20)25(28)29/h2-14,23H,15-17H2,1H3,(H,28,29).
What are the key properties of 2-[[3-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
2-[[3-[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-[[3-[2-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 66864663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).