diphenyl 2-benzoylbenzene-1,4-dicarboxylate

C27H18O5 — CID 71318917

IUPACdiphenyl 2-benzoylbenzene-1,4-dicarboxylate
SMILESO=C(Oc1ccccc1)c1ccc(C(=O)Oc2ccccc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C27H18O5/c28-25(19-10-4-1-5-11-19)24-18-20(26(29)31-21-12-6-2-7-13-21)16-17-23(24)27(30)32-22-14-8-3-9-15-22/h1-18H
InChIKeyRTTXDVFPTQWDTG-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.36
Rot. Bonds6

About diphenyl 2-benzoylbenzene-1,4-dicarboxylate

diphenyl 2-benzoylbenzene-1,4-dicarboxylate (PubChem CID 71318917) has the molecular formula C27H18O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is diphenyl 2-benzoylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediphenyl 2-benzoylbenzene-1,4-dicarboxylate
PubChem CID71318917
Molecular FormulaC27H18O5
Molecular Weight422.44 g/mol
Exact Mass422.12
IUPAC Namediphenyl 2-benzoylbenzene-1,4-dicarboxylate
SMILESO=C(Oc1ccccc1)c1ccc(C(=O)Oc2ccccc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C27H18O5/c28-25(19-10-4-1-5-11-19)24-18-20(26(29)31-21-12-6-2-7-13-21)16-17-23(24)27(30)32-22-14-8-3-9-15-22/h1-18H
InChIKeyRTTXDVFPTQWDTG-UHFFFAOYSA-N
XLogP5.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diphenyl 2-benzoylbenzene-1,4-dicarboxylate 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

diphenyl 2-phenylbenzene-1,4-dicarboxylate
CID 67591432
(3-methylphenyl) 2-benzoylbenzoate
CID 102060854
2-(hydroxycarbamoyl)-5-phenoxycarbonylbenzoic acid
CID 141047416
phenyl 3,4-diaminobenzoate
CID 22184045
diphenyl naphthalene-1,6-dicarboxylate
CID 66591582
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
3-bromo-4-phenoxycarbonylbenzoic acid
CID 139624346
1-(3,4-dibenzoylphenyl)ethanone
CID 122398532
phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
diphenyl 4-methoxybenzene-1,2-dicarboxylate
CID 21306237
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345

Frequently Asked Questions

What is the IUPAC name of diphenyl 2-benzoylbenzene-1,4-dicarboxylate?
The IUPAC name of diphenyl 2-benzoylbenzene-1,4-dicarboxylate (CID 71318917) is diphenyl 2-benzoylbenzene-1,4-dicarboxylate.
What is the SMILES notation for diphenyl 2-benzoylbenzene-1,4-dicarboxylate?
The canonical SMILES for diphenyl 2-benzoylbenzene-1,4-dicarboxylate is O=C(Oc1ccccc1)c1ccc(C(=O)Oc2ccccc2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of diphenyl 2-benzoylbenzene-1,4-dicarboxylate?
The InChIKey is RTTXDVFPTQWDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O5/c28-25(19-10-4-1-5-11-19)24-18-20(26(29)31-21-12-6-2-7-13-21)16-17-23(24)27(30)32-22-14-8-3-9-15-22/h1-18H.
What are the key properties of diphenyl 2-benzoylbenzene-1,4-dicarboxylate?
diphenyl 2-benzoylbenzene-1,4-dicarboxylate has a molecular weight of 422.44 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2-benzoylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 71318917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).