1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione

C34H22O6 — CID 20508401

IUPAC1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1cccc(C(=O)C(=O)c2ccc(Oc3ccccc3)cc2)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C34H22O6/c35-31(23-14-18-29(19-15-23)39-27-10-3-1-4-11-27)33(37)25-8-7-9-26(22-25)34(38)32(36)24-16-20-30(21-17-24)40-28-12-5-2-6-13-28/h1-22H
InChIKeyDUQZPRDKOFQUSA-UHFFFAOYSA-N
MW526.54 g/mol
LogP7.40
Rot. Bonds10

About 1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione

1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione (PubChem CID 20508401) has the molecular formula C34H22O6 and a molecular weight of 526.54 g/mol. Its IUPAC name is 1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione
PubChem CID20508401
Molecular FormulaC34H22O6
Molecular Weight526.54 g/mol
Exact Mass526.14
IUPAC Name1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1cccc(C(=O)C(=O)c2ccc(Oc3ccccc3)cc2)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C34H22O6/c35-31(23-14-18-29(19-15-23)39-27-10-3-1-4-11-27)33(37)25-8-7-9-26(22-25)34(38)32(36)24-16-20-30(21-17-24)40-28-12-5-2-6-13-28/h1-22H
InChIKeyDUQZPRDKOFQUSA-UHFFFAOYSA-N
XLogP7.40
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 11571089
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
4-phenoxybenzoic acid;hydrochloride
CID 70385625
1-N,3-N-bis(4-phenoxyphenyl)benzene-1,3-dicarboxamide
CID 3090014
4-(4-phenoxyphenoxy)benzoyl fluoride
CID 19017949
4-phenoxybenzoyl bromide
CID 116924551
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
(4-phenoxyphenyl)-[4-(4-phenoxyphenyl)phenyl]methanone
CID 134445747
4-[4-(benzamidocarbamoyl)phenoxy]-N'-benzoylbenzohydrazide
CID 21231530
1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione
CID 101495595
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione (CID 20508401) is 1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione is O=C(C(=O)c1cccc(C(=O)C(=O)c2ccc(Oc3ccccc3)cc2)c1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione?
The InChIKey is DUQZPRDKOFQUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O6/c35-31(23-14-18-29(19-15-23)39-27-10-3-1-4-11-27)33(37)25-8-7-9-26(22-25)34(38)32(36)24-16-20-30(21-17-24)40-28-12-5-2-6-13-28/h1-22H.
What are the key properties of 1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione?
1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione has a molecular weight of 526.54 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 20508401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).