(5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate

C16H13Cl2NO4 — CID 2122858

IUPAC(5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO4/c1-9(20)10-3-4-14(22-2)12(5-10)8-23-16(21)11-6-13(17)15(18)19-7-11/h3-7H,8H2,1-2H3
InChIKeyFIQFHMCIYFHNIL-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.96
Rot. Bonds5

About (5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate (PubChem CID 2122858) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate
PubChem CID2122858
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO4/c1-9(20)10-3-4-14(22-2)12(5-10)8-23-16(21)11-6-13(17)15(18)19-7-11/h3-7H,8H2,1-2H3
InChIKeyFIQFHMCIYFHNIL-UHFFFAOYSA-N
XLogP3.96
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-Acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2539690
[2-[(4-Methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 4791425
[2-(2-Methoxyphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017419
Sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate
CID 23684396
Nicotinic acid 3-chloro-4-oxo-4H-chromen-7-yl ester
CID 734291
2-oxo-2H-chromen-4-yl 2-chloronicotinate
CID 900989
(5-Acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate
CID 2093530
2-(2,4-Dimethoxyphenyl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2456432
[2-[4-(Difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2099331
[2-[2-(4-Methoxyphenyl)ethylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2338284
(5-Acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate
CID 2428087
2-(3,4-Dimethoxyphenyl)-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 16301914

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate (CID 2122858) is (5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate?
The InChIKey is FIQFHMCIYFHNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c1-9(20)10-3-4-14(22-2)12(5-10)8-23-16(21)11-6-13(17)15(18)19-7-11/h3-7H,8H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate has a molecular weight of 354.19 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2122858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).