[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C23H15Cl3N2O6 — CID 2405965

IUPAC[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCc1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C23H15Cl3N2O6/c1-12-6-8-17(25)21(20(12)26)27-19(29)11-34-23(31)15-5-3-2-4-14(15)22(30)13-7-9-16(24)18(10-13)28(32)33/h2-10H,11H2,1H3,(H,27,29)
InChIKeyZCPIPFSGRHCCSO-UHFFFAOYSA-N
MW521.74 g/mol
LogP5.89
Rot. Bonds7

About [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 2405965) has the molecular formula C23H15Cl3N2O6 and a molecular weight of 521.74 g/mol. Its IUPAC name is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID2405965
Molecular FormulaC23H15Cl3N2O6
Molecular Weight521.74 g/mol
Exact Mass520.00
IUPAC Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCc1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C23H15Cl3N2O6/c1-12-6-8-17(25)21(20(12)26)27-19(29)11-34-23(31)15-5-3-2-4-14(15)22(30)13-7-9-16(24)18(10-13)28(32)33/h2-10H,11H2,1H3,(H,27,29)
InChIKeyZCPIPFSGRHCCSO-UHFFFAOYSA-N
XLogP5.89
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 ≤ 55.89
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

2-(4-Methylphenyl)-2-oxoethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1216566
[2-(3-Cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2350847
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2402478
[2-(Methylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405263
2-Oxo-2-(propylamino)ethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2407399
2-[(4-Chloro-3-nitrophenyl)-oxomethyl]benzoic acid [2-[di(propan-2-yl)amino]-2-oxoethyl] ester
CID 3904314
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 4234768
Methyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 956292
[2-(Cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2097287
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2371253
[2-(4-Chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate
CID 23829354
(2-Anilino-2-oxoethyl) 2-(4-chlorobenzoyl)benzoate
CID 2335267

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 2405965) is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is Cc1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1Cl.
What is the InChIKey of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is ZCPIPFSGRHCCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N2O6/c1-12-6-8-17(25)21(20(12)26)27-19(29)11-34-23(31)15-5-3-2-4-14(15)22(30)13-7-9-16(24)18(10-13)28(32)33/h2-10H,11H2,1H3,(H,27,29).
What are the key properties of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 521.74 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 2405965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).