methyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate

C22H17Cl2FN2O5 — CID 163387960

IUPACmethyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate
SMILESCCn1c(C)c(-c2ccc(Cl)cc2F)c(=O)c(C(=O)OC)c1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17Cl2FN2O5/c1-4-26-11(2)18(14-7-6-13(23)10-16(14)25)21(28)19(22(29)32-3)20(26)12-5-8-15(24)17(9-12)27(30)31/h5-10H,4H2,1-3H3
InChIKeyNBCVZNNGWJLUNR-UHFFFAOYSA-N
MW479.29 g/mol
LogP5.65
Rot. Bonds5

About methyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate

methyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate (PubChem CID 163387960) has the molecular formula C22H17Cl2FN2O5 and a molecular weight of 479.29 g/mol. Its IUPAC name is methyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate
PubChem CID163387960
Molecular FormulaC22H17Cl2FN2O5
Molecular Weight479.29 g/mol
Exact Mass478.05
IUPAC Namemethyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate
SMILESCCn1c(C)c(-c2ccc(Cl)cc2F)c(=O)c(C(=O)OC)c1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17Cl2FN2O5/c1-4-26-11(2)18(14-7-6-13(23)10-16(14)25)21(28)19(22(29)32-3)20(26)12-5-8-15(24)17(9-12)27(30)31/h5-10H,4H2,1-3H3
InChIKeyNBCVZNNGWJLUNR-UHFFFAOYSA-N
XLogP5.65
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.29
LogP ≤ 55.65
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 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate (CID 163387960) is methyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate is CCn1c(C)c(-c2ccc(Cl)cc2F)c(=O)c(C(=O)OC)c1-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate?
The InChIKey is NBCVZNNGWJLUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O5/c1-4-26-11(2)18(14-7-6-13(23)10-16(14)25)21(28)19(22(29)32-3)20(26)12-5-8-15(24)17(9-12)27(30)31/h5-10H,4H2,1-3H3.
What are the key properties of methyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate?
methyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate has a molecular weight of 479.29 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chloro-2-fluorophenyl)-2-(4-chloro-3-nitrophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 163387960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).