(5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate

C16H14ClNO4 — CID 2428087

IUPAC(5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cccnc1Cl
InChIInChI=1S/C16H14ClNO4/c1-10(19)11-5-6-14(21-2)12(8-11)9-22-16(20)13-4-3-7-18-15(13)17/h3-8H,9H2,1-2H3
InChIKeyIZLCEONLHVBXQJ-UHFFFAOYSA-N
MW319.74 g/mol
LogP3.30
Rot. Bonds5

About (5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate (PubChem CID 2428087) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate
PubChem CID2428087
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cccnc1Cl
InChIInChI=1S/C16H14ClNO4/c1-10(19)11-5-6-14(21-2)12(8-11)9-22-16(20)13-4-3-7-18-15(13)17/h3-8H,9H2,1-2H3
InChIKeyIZLCEONLHVBXQJ-UHFFFAOYSA-N
XLogP3.30
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.30
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

Ronifibrate
CID 68671
4-(4'-Chlorobenzyloxy)benzyl nicotinate
CID 124998
3-Ethoxycarbonyl-1-[2-(4-methoxy-phenyl)-2-oxo-ethyl]-pyridinium
CID 10959850
4-(3-Oxo-1-buten-1-yl)phenyl nicotinate
CID 2132338
2-(2,5-Dimethoxyphenyl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2411025
[2-Oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-chloropyridine-3-carboxylate
CID 2444893
(5-Acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2539690
4-(Cyanomethyl)phenyl 2-chloronicotinate
CID 2774650
(2,3,6-Trimethylphenyl) 2-chloropyridine-3-carboxylate
CID 4522249
[2-(2-Methoxyphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017419
{[(2-Methoxyphenyl)methyl](methyl)carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 9508008
Nicotinic acid 4-formyl-phenyl ester
CID 878802

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate (CID 2428087) is (5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1cccnc1Cl.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate?
The InChIKey is IZLCEONLHVBXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-10(19)11-5-6-14(21-2)12(8-11)9-22-16(20)13-4-3-7-18-15(13)17/h3-8H,9H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 2-chloropyridine-3-carboxylate has a molecular weight of 319.74 g/mol, XLogP of 3.30, 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 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2428087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).