[4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate

C20H14Cl2N2O4 — CID 2497252

IUPAC[4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1ccc(COC(=O)c2cccnc2Cl)cc1)c1cccnc1Cl
InChIInChI=1S/C20H14Cl2N2O4/c21-17-15(3-1-9-23-17)19(25)27-11-13-5-7-14(8-6-13)12-28-20(26)16-4-2-10-24-18(16)22/h1-10H,11-12H2
InChIKeyIEQABWYSQBHOMM-UHFFFAOYSA-N
MW417.25 g/mol
LogP4.50
Rot. Bonds6

About [4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate

[4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate (PubChem CID 2497252) has the molecular formula C20H14Cl2N2O4 and a molecular weight of 417.25 g/mol. Its IUPAC name is [4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate
PubChem CID2497252
Molecular FormulaC20H14Cl2N2O4
Molecular Weight417.25 g/mol
Exact Mass416.03
IUPAC Name[4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1ccc(COC(=O)c2cccnc2Cl)cc1)c1cccnc1Cl
InChIInChI=1S/C20H14Cl2N2O4/c21-17-15(3-1-9-23-17)19(25)27-11-13-5-7-14(8-6-13)12-28-20(26)16-4-2-10-24-18(16)22/h1-10H,11-12H2
InChIKeyIEQABWYSQBHOMM-UHFFFAOYSA-N
XLogP4.50
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of [4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate (CID 2497252) is [4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for [4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate is O=C(OCc1ccc(COC(=O)c2cccnc2Cl)cc1)c1cccnc1Cl.
What is the InChIKey of [4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate?
The InChIKey is IEQABWYSQBHOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O4/c21-17-15(3-1-9-23-17)19(25)27-11-13-5-7-14(8-6-13)12-28-20(26)16-4-2-10-24-18(16)22/h1-10H,11-12H2.
What are the key properties of [4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate?
[4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate has a molecular weight of 417.25 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloropyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2497252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).