bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate

C36H22O8 — CID 4643274

IUPACbis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
SMILESO=C(Oc1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccc(C(=O)Oc2ccc(C(=O)C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C36H22O8/c37-31(23-7-3-1-4-8-23)33(39)25-15-19-29(20-16-25)43-35(41)27-11-13-28(14-12-27)36(42)44-30-21-17-26(18-22-30)34(40)32(38)24-9-5-2-6-10-24/h1-22H
InChIKeyNTBUIYGGZIAUFK-UHFFFAOYSA-N
MW582.56 g/mol
LogP6.26
Rot. Bonds10

About bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate

bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate (PubChem CID 4643274) has the molecular formula C36H22O8 and a molecular weight of 582.56 g/mol. Its IUPAC name is bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
PubChem CID4643274
Molecular FormulaC36H22O8
Molecular Weight582.56 g/mol
Exact Mass582.13
IUPAC Namebis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
SMILESO=C(Oc1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccc(C(=O)Oc2ccc(C(=O)C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C36H22O8/c37-31(23-7-3-1-4-8-23)33(39)25-15-19-29(20-16-25)43-35(41)27-11-13-28(14-12-27)36(42)44-30-21-17-26(18-22-30)34(40)32(38)24-9-5-2-6-10-24/h1-22H
InChIKeyNTBUIYGGZIAUFK-UHFFFAOYSA-N
XLogP6.26
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzoyloxybenzoyl)prop-2-enoic acid
CID 141307412
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
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propan-2-yl 4-benzoyloxybenzoate
CID 17160844
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
(1-methylpyridin-1-ium-4-yl) benzoate
CID 10042923
formaldehyde;(4-methylphenyl) benzoate
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[4-(N-(4-benzoyloxyphenyl)anilino)phenyl] benzoate
CID 163872416
[4-(4-anilinoanilino)phenyl] benzoate
CID 19763264
(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
phenyl benzoate;sulfuryl dichloride
CID 162241119
[4-[2-(4-methoxyphenyl)-2-oxoethanehydrazonoyl]phenyl] benzoate
CID 22300297

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate (CID 4643274) is bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate is O=C(Oc1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccc(C(=O)Oc2ccc(C(=O)C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate?
The InChIKey is NTBUIYGGZIAUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22O8/c37-31(23-7-3-1-4-8-23)33(39)25-15-19-29(20-16-25)43-35(41)27-11-13-28(14-12-27)36(42)44-30-21-17-26(18-22-30)34(40)32(38)24-9-5-2-6-10-24/h1-22H.
What are the key properties of bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate?
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate has a molecular weight of 582.56 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 4643274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).