[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C23H15Cl3N2O6 — CID 4643672

IUPAC[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCC(OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C23H15Cl3N2O6/c1-12(22(30)27-18-8-4-7-17(25)20(18)26)34-23(31)15-6-3-2-5-14(15)21(29)13-9-10-16(24)19(11-13)28(32)33/h2-12H,1H3,(H,27,30)
InChIKeyAFDBLPLOPGPCTM-UHFFFAOYSA-N
MW521.74 g/mol
LogP5.97
Rot. Bonds7

About [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 4643672) has the molecular formula C23H15Cl3N2O6 and a molecular weight of 521.74 g/mol. Its IUPAC name is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID4643672
Molecular FormulaC23H15Cl3N2O6
Molecular Weight521.74 g/mol
Exact Mass520.00
IUPAC Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCC(OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C23H15Cl3N2O6/c1-12(22(30)27-18-8-4-7-17(25)20(18)26)34-23(31)15-6-3-2-5-14(15)21(29)13-9-10-16(24)19(11-13)28(32)33/h2-12H,1H3,(H,27,30)
InChIKeyAFDBLPLOPGPCTM-UHFFFAOYSA-N
XLogP5.97
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.74
LogP ≤ 55.97
H-Bond Donors ≤ 51
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'}

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 46620221
[(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616815
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887119
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972547
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 55313957
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 4070021
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 40786634
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42985996
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8939925
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 3955740

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 4643672) is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate is CC(OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is AFDBLPLOPGPCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N2O6/c1-12(22(30)27-18-8-4-7-17(25)20(18)26)34-23(31)15-6-3-2-5-14(15)21(29)13-9-10-16(24)19(11-13)28(32)33/h2-12H,1H3,(H,27,30).
What are the key properties of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 521.74 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 4643672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).