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

C17H15Cl2NO4 — CID 2093530

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C17H15Cl2NO4/c1-3-23-15-5-4-11(10(2)21)6-13(15)9-24-17(22)12-7-14(18)16(19)20-8-12/h4-8H,3,9H2,1-2H3
InChIKeyBAEBHCZLDKZFOU-UHFFFAOYSA-N
MW368.22 g/mol
LogP4.35
Rot. Bonds6

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

(5-acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate (PubChem CID 2093530) has the molecular formula C17H15Cl2NO4 and a molecular weight of 368.22 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate
PubChem CID2093530
Molecular FormulaC17H15Cl2NO4
Molecular Weight368.22 g/mol
Exact Mass367.04
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C17H15Cl2NO4/c1-3-23-15-5-4-11(10(2)21)6-13(15)9-24-17(22)12-7-14(18)16(19)20-8-12/h4-8H,3,9H2,1-2H3
InChIKeyBAEBHCZLDKZFOU-UHFFFAOYSA-N
XLogP4.35
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 54.35
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

[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-methoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate
CID 2122858
2-(2,4-Dimethoxyphenyl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2456432
(5-Acetyl-2-ethoxyphenyl)methyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2511304
[2-[4-(Difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2099331
4-(2-Methylbutan-2-yl)phenyl 2-chloropyridine-3-carboxylate
CID 2370005
(5-Acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate
CID 2428087
3-Pyridinecarboxylic acid, (4-(3-(4-chlorophenyl)propoxy)phenyl)methyl ester
CID 3068163

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate (CID 2093530) is (5-acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate is CCOc1ccc(C(C)=O)cc1COC(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate?
The InChIKey is BAEBHCZLDKZFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO4/c1-3-23-15-5-4-11(10(2)21)6-13(15)9-24-17(22)12-7-14(18)16(19)20-8-12/h4-8H,3,9H2,1-2H3.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate?
(5-acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate has a molecular weight of 368.22 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2093530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).