tert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate

C20H23Cl2NO3 — CID 170973803

IUPACtert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate
SMILESCCn1c(C)c(C)c(=O)c(C(=O)OC(C)(C)C)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H23Cl2NO3/c1-7-23-12(3)11(2)18(24)16(19(25)26-20(4,5)6)17(23)13-8-9-14(21)15(22)10-13/h8-10H,7H2,1-6H3
InChIKeyNSRMVVRSNGSATJ-UHFFFAOYSA-N
MW396.31 g/mol
LogP5.41
Rot. Bonds3

About tert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate

tert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate (PubChem CID 170973803) has the molecular formula C20H23Cl2NO3 and a molecular weight of 396.31 g/mol. Its IUPAC name is tert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate
PubChem CID170973803
Molecular FormulaC20H23Cl2NO3
Molecular Weight396.31 g/mol
Exact Mass395.11
IUPAC Nametert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate
SMILESCCn1c(C)c(C)c(=O)c(C(=O)OC(C)(C)C)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H23Cl2NO3/c1-7-23-12(3)11(2)18(24)16(19(25)26-20(4,5)6)17(23)13-8-9-14(21)15(22)10-13/h8-10H,7H2,1-6H3
InChIKeyNSRMVVRSNGSATJ-UHFFFAOYSA-N
XLogP5.41
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.31
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate (CID 170973803) is tert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate is CCn1c(C)c(C)c(=O)c(C(=O)OC(C)(C)C)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate?
The InChIKey is NSRMVVRSNGSATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO3/c1-7-23-12(3)11(2)18(24)16(19(25)26-20(4,5)6)17(23)13-8-9-14(21)15(22)10-13/h8-10H,7H2,1-6H3.
What are the key properties of tert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate?
tert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate has a molecular weight of 396.31 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-dichlorophenyl)-1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 170973803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).