[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate

C17H14Cl2N2O5 — CID 2342756

IUPAC[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)c2cc(Cl)nc(Cl)c2)cc1
InChIInChI=1S/C17H14Cl2N2O5/c1-25-16(23)11-4-2-10(3-5-11)8-20-15(22)9-26-17(24)12-6-13(18)21-14(19)7-12/h2-7H,8-9H2,1H3,(H,20,22)
InChIKeyQYWLLPNQWRGTQK-UHFFFAOYSA-N
MW397.21 g/mol
LogP2.65
Rot. Bonds6

About [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate

[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate (PubChem CID 2342756) has the molecular formula C17H14Cl2N2O5 and a molecular weight of 397.21 g/mol. Its IUPAC name is [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
PubChem CID2342756
Molecular FormulaC17H14Cl2N2O5
Molecular Weight397.21 g/mol
Exact Mass396.03
IUPAC Name[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)c2cc(Cl)nc(Cl)c2)cc1
InChIInChI=1S/C17H14Cl2N2O5/c1-25-16(23)11-4-2-10(3-5-11)8-20-15(22)9-26-17(24)12-6-13(18)21-14(19)7-12/h2-7H,8-9H2,1H3,(H,20,22)
InChIKeyQYWLLPNQWRGTQK-UHFFFAOYSA-N
XLogP2.65
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[Benzyl(ethyl)carbamoyl]methyl 2,6-dichloropyridine-4-carboxylate
CID 2393506
[Benzyl(methyl)carbamoyl]methyl 2,6-dichloropyridine-4-carboxylate
CID 2342757
[2-[2-(2,4-Dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416447
{[(4-Chlorophenyl)methyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2485125
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2094573
{[2-(4-Fluorophenyl)ethyl]carbamoyl}methyl 2,6-dichloropyridine-4-carboxylate
CID 2357999
[2-[2-(4-Methoxyphenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358005
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2417572
[(1-Phenylethyl)carbamoyl]methyl 2,6-dichloropyridine-4-carboxylate
CID 4117749
[(1-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4658528
[(2-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 2705791
(Benzylcarbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 2126077

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The IUPAC name of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate (CID 2342756) is [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate.
What is the SMILES notation for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The canonical SMILES for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate is COC(=O)c1ccc(CNC(=O)COC(=O)c2cc(Cl)nc(Cl)c2)cc1.
What is the InChIKey of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The InChIKey is QYWLLPNQWRGTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5/c1-25-16(23)11-4-2-10(3-5-11)8-20-15(22)9-26-17(24)12-6-13(18)21-14(19)7-12/h2-7H,8-9H2,1H3,(H,20,22).
What are the key properties of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate has a molecular weight of 397.21 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate is sourced from PubChem (CID 2342756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).