[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C16H14ClNO3 — CID 2515362

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cccnc2Cl)c1
InChIInChI=1S/C16H14ClNO3/c1-10-5-6-11(2)13(8-10)14(19)9-21-16(20)12-4-3-7-18-15(12)17/h3-8H,9H2,1-2H3
InChIKeyUMHBYIMLVPPZHY-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.39
Rot. Bonds4

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2515362) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2515362
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cccnc2Cl)c1
InChIInChI=1S/C16H14ClNO3/c1-10-5-6-11(2)13(8-10)14(19)9-21-16(20)12-4-3-7-18-15(12)17/h3-8H,9H2,1-2H3
InChIKeyUMHBYIMLVPPZHY-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

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867502
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
CID 2565891
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46641142
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(2-bromophenyl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2345743
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 8894072
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485085
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515751
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30886030

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2515362) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2cccnc2Cl)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is UMHBYIMLVPPZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-10-5-6-11(2)13(8-10)14(19)9-21-16(20)12-4-3-7-18-15(12)17/h3-8H,9H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-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-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2515362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).