5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate

C22H16O6 — CID 71365622

IUPAC5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
SMILESCOC(=O)c1cc(C(=O)Oc2ccccc2)cc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C22H16O6/c1-26-20(23)15-12-16(21(24)27-18-8-4-2-5-9-18)14-17(13-15)22(25)28-19-10-6-3-7-11-19/h2-14H,1H3
InChIKeyCWDUNIDXWJXZBI-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.91
Rot. Bonds5

About 5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate

5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate (PubChem CID 71365622) has the molecular formula C22H16O6 and a molecular weight of 376.36 g/mol. Its IUPAC name is 5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
PubChem CID71365622
Molecular FormulaC22H16O6
Molecular Weight376.36 g/mol
Exact Mass376.09
IUPAC Name5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
SMILESCOC(=O)c1cc(C(=O)Oc2ccccc2)cc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C22H16O6/c1-26-20(23)15-12-16(21(24)27-18-8-4-2-5-9-18)14-17(13-15)22(25)28-19-10-6-3-7-11-19/h2-14H,1H3
InChIKeyCWDUNIDXWJXZBI-UHFFFAOYSA-N
XLogP3.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate
CID 130409788
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
diphenyl 5-aminobenzene-1,3-dicarboxylate
CID 67545316
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate
CID 45113312
[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
CID 54412495
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 8001456
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
dimethyl 5-(2,2-diphenylacetyl)oxybenzene-1,3-dicarboxylate
CID 2463089
dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 2462733
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate?
The IUPAC name of 5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate (CID 71365622) is 5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate is COC(=O)c1cc(C(=O)Oc2ccccc2)cc(C(=O)Oc2ccccc2)c1.
What is the InChIKey of 5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate?
The InChIKey is CWDUNIDXWJXZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O6/c1-26-20(23)15-12-16(21(24)27-18-8-4-2-5-9-18)14-17(13-15)22(25)28-19-10-6-3-7-11-19/h2-14H,1H3.
What are the key properties of 5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate?
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate has a molecular weight of 376.36 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 71365622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).