[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate

C20H16ClNO3 — CID 1217068

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1C
InChIInChI=1S/C20H16ClNO3/c1-12-7-8-14(9-13(12)2)18(23)11-25-20(24)16-10-19(21)22-17-6-4-3-5-15(16)17/h3-10H,11H2,1-2H3
InChIKeyRYXQYWJIGVPXRT-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.54
Rot. Bonds4

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate (PubChem CID 1217068) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
PubChem CID1217068
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1C
InChIInChI=1S/C20H16ClNO3/c1-12-7-8-14(9-13(12)2)18(23)11-25-20(24)16-10-19(21)22-17-6-4-3-5-15(16)17/h3-10H,11H2,1-2H3
InChIKeyRYXQYWJIGVPXRT-UHFFFAOYSA-N
XLogP4.54
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.54
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-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate (CID 1217068) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The InChIKey is RYXQYWJIGVPXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3/c1-12-7-8-14(9-13(12)2)18(23)11-25-20(24)16-10-19(21)22-17-6-4-3-5-15(16)17/h3-10H,11H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate has a molecular weight of 353.81 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 1217068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).