methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate

C16H11Cl2FN2O4 — CID 90415466

IUPACmethyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(F)c2C=O)cc(NC(C)=O)c1Cl
InChIInChI=1S/C16H11Cl2FN2O4/c1-7(23)20-12-5-11(21-15(13(12)18)16(24)25-2)8-3-4-10(17)14(19)9(8)6-22/h3-6H,1-2H3,(H,20,21,23)
InChIKeyBQFWEUBTENSJPV-UHFFFAOYSA-N
MW385.18 g/mol
LogP3.75
Rot. Bonds4

About methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate

methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate (PubChem CID 90415466) has the molecular formula C16H11Cl2FN2O4 and a molecular weight of 385.18 g/mol. Its IUPAC name is methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate
PubChem CID90415466
Molecular FormulaC16H11Cl2FN2O4
Molecular Weight385.18 g/mol
Exact Mass384.01
IUPAC Namemethyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(F)c2C=O)cc(NC(C)=O)c1Cl
InChIInChI=1S/C16H11Cl2FN2O4/c1-7(23)20-12-5-11(21-15(13(12)18)16(24)25-2)8-3-4-10(17)14(19)9(8)6-22/h3-6H,1-2H3,(H,20,21,23)
InChIKeyBQFWEUBTENSJPV-UHFFFAOYSA-N
XLogP3.75
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate (CID 90415466) is methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(F)c2C=O)cc(NC(C)=O)c1Cl.
What is the InChIKey of methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate?
The InChIKey is BQFWEUBTENSJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN2O4/c1-7(23)20-12-5-11(21-15(13(12)18)16(24)25-2)8-3-4-10(17)14(19)9(8)6-22/h3-6H,1-2H3,(H,20,21,23).
What are the key properties of methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate?
methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate has a molecular weight of 385.18 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 90415466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).