[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C16H14ClNO5 — CID 2456432

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cccnc2Cl)c(OC)c1
InChIInChI=1S/C16H14ClNO5/c1-21-10-5-6-11(14(8-10)22-2)13(19)9-23-16(20)12-4-3-7-18-15(12)17/h3-8H,9H2,1-2H3
InChIKeyBFIQNTFVLYJLTG-UHFFFAOYSA-N
MW335.74 g/mol
LogP2.79
Rot. Bonds6

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2456432) has the molecular formula C16H14ClNO5 and a molecular weight of 335.74 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2456432
Molecular FormulaC16H14ClNO5
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cccnc2Cl)c(OC)c1
InChIInChI=1S/C16H14ClNO5/c1-21-10-5-6-11(14(8-10)22-2)13(19)9-23-16(20)12-4-3-7-18-15(12)17/h3-8H,9H2,1-2H3
InChIKeyBFIQNTFVLYJLTG-UHFFFAOYSA-N
XLogP2.79
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 52.79
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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Related Compounds

1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5720628
Dilmefone
CID 6445006
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2106027
2-(2,5-Dimethoxyphenyl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2411025
[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2435626
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate
CID 2637630
[2-(2-Methoxyphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017419
3-Pyridinecarboxylic acid [4-[heptoxy(oxo)methyl]phenyl] ester
CID 4457075
7-Methoxy-2-(pyridin-3-YL)chroman-4-one
CID 10777387
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one
CID 25128776
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 25133922
6-[4-(4-Acetyl-3-hydroxy-2-propyl-phenoxymethyl)-phenoxy]-nicotinic acid
CID 59599515

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2456432) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is COc1ccc(C(=O)COC(=O)c2cccnc2Cl)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is BFIQNTFVLYJLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5/c1-21-10-5-6-11(14(8-10)22-2)13(19)9-23-16(20)12-4-3-7-18-15(12)17/h3-8H,9H2,1-2H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 335.74 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2456432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).