(5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate

C15H10Cl2FNO4 — CID 985814

IUPAC(5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C)c(OC(=O)c2cc(F)c(Cl)nc2Cl)c1
InChIInChI=1S/C15H10Cl2FNO4/c1-7-3-4-8(14(20)22-2)5-11(7)23-15(21)9-6-10(18)13(17)19-12(9)16/h3-6H,1-2H3
InChIKeySOOJVJKNRDDESI-UHFFFAOYSA-N
MW358.15 g/mol
LogP3.84
Rot. Bonds3

About (5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate

(5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate (PubChem CID 985814) has the molecular formula C15H10Cl2FNO4 and a molecular weight of 358.15 g/mol. Its IUPAC name is (5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name(5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate
PubChem CID985814
Molecular FormulaC15H10Cl2FNO4
Molecular Weight358.15 g/mol
Exact Mass357.00
IUPAC Name(5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C)c(OC(=O)c2cc(F)c(Cl)nc2Cl)c1
InChIInChI=1S/C15H10Cl2FNO4/c1-7-3-4-8(14(20)22-2)5-11(7)23-15(21)9-6-10(18)13(17)19-12(9)16/h3-6H,1-2H3
InChIKeySOOJVJKNRDDESI-UHFFFAOYSA-N
XLogP3.84
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate?
The IUPAC name of (5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate (CID 985814) is (5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for (5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate?
The canonical SMILES for (5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate is COC(=O)c1ccc(C)c(OC(=O)c2cc(F)c(Cl)nc2Cl)c1.
What is the InChIKey of (5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate?
The InChIKey is SOOJVJKNRDDESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2FNO4/c1-7-3-4-8(14(20)22-2)5-11(7)23-15(21)9-6-10(18)13(17)19-12(9)16/h3-6H,1-2H3.
What are the key properties of (5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate?
(5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate has a molecular weight of 358.15 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonyl-2-methylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 985814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).