tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate

C18H18Cl2N2O3 — CID 90303364

IUPACtert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate
SMILESCc1cccc(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H18Cl2N2O3/c1-10-6-5-7-15(21-10)22-16(23)11-8-13(19)14(20)9-12(11)17(24)25-18(2,3)4/h5-9H,1-4H3,(H,21,22,23)
InChIKeyOPRHCCOIFZAEMX-UHFFFAOYSA-N
MW381.26 g/mol
LogP4.90
Rot. Bonds3

About tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate

tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate (PubChem CID 90303364) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate
PubChem CID90303364
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Nametert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate
SMILESCc1cccc(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H18Cl2N2O3/c1-10-6-5-7-15(21-10)22-16(23)11-8-13(19)14(20)9-12(11)17(24)25-18(2,3)4/h5-9H,1-4H3,(H,21,22,23)
InChIKeyOPRHCCOIFZAEMX-UHFFFAOYSA-N
XLogP4.90
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate
CID 90303117
tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate
CID 90303373
4-chloro-6-methyl-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 81225554
2-chloro-5-iodo-N-(6-methyl-2-pyridinyl)benzamide
CID 1347930
5-chloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
CID 72947279
2-(4-chlorophenoxy)-2-methyl-N-(6-methyl-2-pyridinyl)propanamide
CID 800401
tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate
CID 90303366
methyl 3-[(6-methyl-2-pyridinyl)carbamoyl]benzoate
CID 108799748
2-acetamido-N-(6-methyl-2-pyridinyl)benzamide
CID 3354177
5-chloro-N-(6-methyl-2-pyridinyl)-6-(propylamino)pyridine-3-carboxamide
CID 62170701
2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 51286285
4-chloro-5-ethyl-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 130283556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate?
The IUPAC name of tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate (CID 90303364) is tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate.
What is the SMILES notation for tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate?
The canonical SMILES for tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate is Cc1cccc(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate?
The InChIKey is OPRHCCOIFZAEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-10-6-5-7-15(21-10)22-16(23)11-8-13(19)14(20)9-12(11)17(24)25-18(2,3)4/h5-9H,1-4H3,(H,21,22,23).
What are the key properties of tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate?
tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate has a molecular weight of 381.26 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate is sourced from PubChem (CID 90303364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).