[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C22H12Cl3NO6 — CID 23882207

IUPAC[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H12Cl3NO6/c23-13-6-8-17(24)16(10-13)20(27)11-32-22(29)15-4-2-1-3-14(15)21(28)12-5-7-18(25)19(9-12)26(30)31/h1-10H,11H2
InChIKeyQUSOCKGXEFGFQO-UHFFFAOYSA-N
MW492.70 g/mol
LogP5.83
Rot. Bonds7

About [2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 23882207) has the molecular formula C22H12Cl3NO6 and a molecular weight of 492.70 g/mol. Its IUPAC name is [2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID23882207
Molecular FormulaC22H12Cl3NO6
Molecular Weight492.70 g/mol
Exact Mass490.97
IUPAC Name[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H12Cl3NO6/c23-13-6-8-17(24)16(10-13)20(27)11-32-22(29)15-4-2-1-3-14(15)21(28)12-5-7-18(25)19(9-12)26(30)31/h1-10H,11H2
InChIKeyQUSOCKGXEFGFQO-UHFFFAOYSA-N
XLogP5.83
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate 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

[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23793601
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2122560
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616869
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621905
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
phenacyl 2-(4-chlorobenzoyl)benzoate
CID 2586328
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2616792
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 1298893
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate
CID 4100217
[(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616815
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1338643

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 23882207) is [2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cc(Cl)ccc1Cl.
What is the InChIKey of [2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is QUSOCKGXEFGFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl3NO6/c23-13-6-8-17(24)16(10-13)20(27)11-32-22(29)15-4-2-1-3-14(15)21(28)12-5-7-18(25)19(9-12)26(30)31/h1-10H,11H2.
What are the key properties of [2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 492.70 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 23882207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).