methyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate

C22H18Cl2N2O5 — CID 163388044

IUPACmethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate
SMILESCCn1c(C)c(-c2ccc([N+](=O)[O-])cc2)c(=O)c(C(=O)OC)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2N2O5/c1-4-25-12(2)18(13-5-8-15(9-6-13)26(29)30)21(27)19(22(28)31-3)20(25)14-7-10-16(23)17(24)11-14/h5-11H,4H2,1-3H3
InChIKeyDJVACQNNUOKEON-UHFFFAOYSA-N
MW461.30 g/mol
LogP5.51
Rot. Bonds5

About methyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate

methyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate (PubChem CID 163388044) has the molecular formula C22H18Cl2N2O5 and a molecular weight of 461.30 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate
PubChem CID163388044
Molecular FormulaC22H18Cl2N2O5
Molecular Weight461.30 g/mol
Exact Mass460.06
IUPAC Namemethyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate
SMILESCCn1c(C)c(-c2ccc([N+](=O)[O-])cc2)c(=O)c(C(=O)OC)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2N2O5/c1-4-25-12(2)18(13-5-8-15(9-6-13)26(29)30)21(27)19(22(28)31-3)20(25)14-7-10-16(23)17(24)11-14/h5-11H,4H2,1-3H3
InChIKeyDJVACQNNUOKEON-UHFFFAOYSA-N
XLogP5.51
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.30
LogP ≤ 55.51
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate (CID 163388044) is methyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate is CCn1c(C)c(-c2ccc([N+](=O)[O-])cc2)c(=O)c(C(=O)OC)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate?
The InChIKey is DJVACQNNUOKEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5/c1-4-25-12(2)18(13-5-8-15(9-6-13)26(29)30)21(27)19(22(28)31-3)20(25)14-7-10-16(23)17(24)11-14/h5-11H,4H2,1-3H3.
What are the key properties of methyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate?
methyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate has a molecular weight of 461.30 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-5-(4-nitrophenyl)-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 163388044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).