[2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate

C19H14ClNO3 — CID 902601

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1
InChIInChI=1S/C19H14ClNO3/c1-12-6-8-13(9-7-12)17(22)11-24-19(23)15-10-18(20)21-16-5-3-2-4-14(15)16/h2-10H,11H2,1H3
InChIKeyWLIJMVFRNBCIGF-UHFFFAOYSA-N
MW339.78 g/mol
LogP4.24
Rot. Bonds4

About [2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate (PubChem CID 902601) has the molecular formula C19H14ClNO3 and a molecular weight of 339.78 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
PubChem CID902601
Molecular FormulaC19H14ClNO3
Molecular Weight339.78 g/mol
Exact Mass339.07
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1
InChIInChI=1S/C19H14ClNO3/c1-12-6-8-13(9-7-12)17(22)11-24-19(23)15-10-18(20)21-16-5-3-2-4-14(15)16/h2-10H,11H2,1H3
InChIKeyWLIJMVFRNBCIGF-UHFFFAOYSA-N
XLogP4.24
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate (CID 902601) is [2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The InChIKey is WLIJMVFRNBCIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3/c1-12-6-8-13(9-7-12)17(22)11-24-19(23)15-10-18(20)21-16-5-3-2-4-14(15)16/h2-10H,11H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate has a molecular weight of 339.78 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 902601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).