[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate

C23H18Cl2N2O4 — CID 16522828

IUPAC[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc1
InChIInChI=1S/C23H18Cl2N2O4/c1-13-7-9-15(10-8-13)21(29)16-5-3-4-6-17(16)23(30)31-12-20(28)27-22-19(25)11-18(24)14(2)26-22/h3-11H,12H2,1-2H3,(H,26,27,28)
InChIKeyQIIWTWBJMXSXJU-UHFFFAOYSA-N
MW457.31 g/mol
LogP5.03
Rot. Bonds6

About [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (PubChem CID 16522828) has the molecular formula C23H18Cl2N2O4 and a molecular weight of 457.31 g/mol. Its IUPAC name is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
PubChem CID16522828
Molecular FormulaC23H18Cl2N2O4
Molecular Weight457.31 g/mol
Exact Mass456.06
IUPAC Name[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc1
InChIInChI=1S/C23H18Cl2N2O4/c1-13-7-9-15(10-8-13)21(29)16-5-3-4-6-17(16)23(30)31-12-20(28)27-22-19(25)11-18(24)14(2)26-22/h3-11H,12H2,1-2H3,(H,26,27,28)
InChIKeyQIIWTWBJMXSXJU-UHFFFAOYSA-N
XLogP5.03
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.31
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate with MolForge

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Related Compounds

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969091
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789788
[2-(2-methylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2353601
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386703
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678578
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2605601
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2605484
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 27212711
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513081
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 16540717
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 3952477
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 3944750

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (CID 16522828) is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The InChIKey is QIIWTWBJMXSXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O4/c1-13-7-9-15(10-8-13)21(29)16-5-3-4-6-17(16)23(30)31-12-20(28)27-22-19(25)11-18(24)14(2)26-22/h3-11H,12H2,1-2H3,(H,26,27,28).
What are the key properties of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate has a molecular weight of 457.31 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 16522828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).