[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate

C27H22ClNO3 — CID 3724927

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cccc23)cc1
InChIInChI=1S/C27H22ClNO3/c1-3-18-7-9-20(10-8-18)25(30)16-32-27(31)23-15-24(19-11-13-21(28)14-12-19)29-26-17(2)5-4-6-22(23)26/h4-15H,3,16H2,1-2H3
InChIKeyLKYAVULDRDMUAL-UHFFFAOYSA-N
MW443.93 g/mol
LogP6.47
Rot. Bonds6

About [2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate

[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate (PubChem CID 3724927) has the molecular formula C27H22ClNO3 and a molecular weight of 443.93 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
PubChem CID3724927
Molecular FormulaC27H22ClNO3
Molecular Weight443.93 g/mol
Exact Mass443.13
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cccc23)cc1
InChIInChI=1S/C27H22ClNO3/c1-3-18-7-9-20(10-8-18)25(30)16-32-27(31)23-15-24(19-11-13-21(28)14-12-19)29-26-17(2)5-4-6-22(23)26/h4-15H,3,16H2,1-2H3
InChIKeyLKYAVULDRDMUAL-UHFFFAOYSA-N
XLogP6.47
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate
CID 3741388
[2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate
CID 3290572
2-(4-ethylphenyl)-8-methylquinoline-4-carboxylate
CID 6975057
(4-methylphenyl) 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
CID 5159721
[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3607837
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate
CID 126186966
[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-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3485535
[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
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 2114772
[2-(4-chlorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 882322

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate (CID 3724927) is [2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate is CCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cccc23)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate?
The InChIKey is LKYAVULDRDMUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO3/c1-3-18-7-9-20(10-8-18)25(30)16-32-27(31)23-15-24(19-11-13-21(28)14-12-19)29-26-17(2)5-4-6-22(23)26/h4-15H,3,16H2,1-2H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate?
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate has a molecular weight of 443.93 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 3724927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).