[2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate

C20H16ClNO3 — CID 3290572

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)c2cccc(C)c2n1
InChIInChI=1S/C20H16ClNO3/c1-12-4-3-5-16-17(10-13(2)22-19(12)16)20(24)25-11-18(23)14-6-8-15(21)9-7-14/h3-10H,11H2,1-2H3
InChIKeyDVPNTWIRTNWASE-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.54
Rot. Bonds4

About [2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate (PubChem CID 3290572) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate
PubChem CID3290572
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)c2cccc(C)c2n1
InChIInChI=1S/C20H16ClNO3/c1-12-4-3-5-16-17(10-13(2)22-19(12)16)20(24)25-11-18(23)14-6-8-15(21)9-7-14/h3-10H,11H2,1-2H3
InChIKeyDVPNTWIRTNWASE-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

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
CID 3724927
[2-(4-chlorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 882322
[2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate
CID 3741388
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484413
[2-(4-chlorophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4271505
[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3607837
(4-methylphenyl) 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
CID 5159721
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
[2-(3-fluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8675808
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3353986
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 2114772
[2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4180086

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate (CID 3290572) is [2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)c2cccc(C)c2n1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate?
The InChIKey is DVPNTWIRTNWASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3/c1-12-4-3-5-16-17(10-13(2)22-19(12)16)20(24)25-11-18(23)14-6-8-15(21)9-7-14/h3-10H,11H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-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-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate is sourced from PubChem (CID 3290572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).