[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate

C16H14ClNO3 — CID 8905380

IUPAC[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cc(Cl)ccn2)c(C)c1
InChIInChI=1S/C16H14ClNO3/c1-10-3-4-13(11(2)7-10)15(19)9-21-16(20)14-8-12(17)5-6-18-14/h3-8H,9H2,1-2H3
InChIKeyRZQXPYRWDVCWJG-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.39
Rot. Bonds4

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

[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate (PubChem CID 8905380) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
PubChem CID8905380
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cc(Cl)ccn2)c(C)c1
InChIInChI=1S/C16H14ClNO3/c1-10-3-4-13(11(2)7-10)15(19)9-21-16(20)14-8-12(17)5-6-18-14/h3-8H,9H2,1-2H3
InChIKeyRZQXPYRWDVCWJG-UHFFFAOYSA-N
XLogP3.39
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864776
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8588920
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8905906
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870764
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 2569453
2-(2-methoxyethoxy)ethyl 4-chloropyridine-2-carboxylate
CID 104567564
[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 7785268
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-phenylbenzoate
CID 7229156
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515362
2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate
CID 60705355
2-[(3-chlorophenyl)methoxy]-1-(2,4-dimethylphenyl)ethanone
CID 65125946

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate (CID 8905380) is [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(Cl)ccn2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The InChIKey is RZQXPYRWDVCWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-10-3-4-13(11(2)7-10)15(19)9-21-16(20)14-8-12(17)5-6-18-14/h3-8H,9H2,1-2H3.
What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate?
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate has a molecular weight of 303.75 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 8905380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).