1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione

C28H16Cl4O4 — CID 69255292

IUPAC1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione
SMILESO=C(C(=O)c1cccc(Cl)c1Cl)c1ccccc1.O=C(C(=O)c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/2C14H8Cl2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16;15-11-8-4-7-10(12(11)16)14(18)13(17)9-5-2-1-3-6-9/h2*1-8H
InChIKeyVYSHEVDGJXDHFQ-UHFFFAOYSA-N
MW558.24 g/mol
LogP8.12
Rot. Bonds6

About 1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione

1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione (PubChem CID 69255292) has the molecular formula C28H16Cl4O4 and a molecular weight of 558.24 g/mol. Its IUPAC name is 1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione
PubChem CID69255292
Molecular FormulaC28H16Cl4O4
Molecular Weight558.24 g/mol
Exact Mass555.98
IUPAC Name1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione
SMILESO=C(C(=O)c1cccc(Cl)c1Cl)c1ccccc1.O=C(C(=O)c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/2C14H8Cl2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16;15-11-8-4-7-10(12(11)16)14(18)13(17)9-5-2-1-3-6-9/h2*1-8H
InChIKeyVYSHEVDGJXDHFQ-UHFFFAOYSA-N
XLogP8.12
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.24
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,3-dichlorobenzamide;hydron
CID 69226563
1-chloro-2-(2,3-dichlorophenyl)-2-phenylethenol
CID 174527965
(2-chlorophenyl)-phenylmethanone;diphenylmethanone
CID 157388336
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
1-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethane-1,2-dione
CID 12619979
2,3-dichloro-N-phenylbenzamide
CID 7732866
1-(2-chlorophenyl)-2-phenylprop-2-en-1-one;dichloromethane
CID 159229035
(2,3-dichlorobenzoyl) 2,3-dichlorobenzoate
CID 20714991
1-(2,3-dichlorophenyl)-2-hydroxy-2-phenylethanone
CID 21163872
1-(2-benzoylphenyl)-3-(2,3-dichlorophenyl)thiourea
CID 19648807
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione?
The IUPAC name of 1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione (CID 69255292) is 1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione.
What is the SMILES notation for 1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione?
The canonical SMILES for 1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione is O=C(C(=O)c1cccc(Cl)c1Cl)c1ccccc1.O=C(C(=O)c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione?
The InChIKey is VYSHEVDGJXDHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H8Cl2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16;15-11-8-4-7-10(12(11)16)14(18)13(17)9-5-2-1-3-6-9/h2*1-8H.
What are the key properties of 1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione?
1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione has a molecular weight of 558.24 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione is sourced from PubChem (CID 69255292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).