[1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate

C27H22ClNO3 — CID 3730107

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(C)cc3)nc3c(Cl)cccc23)cc1
InChIInChI=1S/C27H22ClNO3/c1-16-7-11-19(12-8-16)24-15-22(21-5-4-6-23(28)25(21)29-24)27(31)32-18(3)26(30)20-13-9-17(2)10-14-20/h4-15,18H,1-3H3
InChIKeyNLJIOWSIKSGJTJ-UHFFFAOYSA-N
MW443.93 g/mol
LogP6.60
Rot. Bonds5

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 3730107) has the molecular formula C27H22ClNO3 and a molecular weight of 443.93 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID3730107
Molecular FormulaC27H22ClNO3
Molecular Weight443.93 g/mol
Exact Mass443.13
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(C)cc3)nc3c(Cl)cccc23)cc1
InChIInChI=1S/C27H22ClNO3/c1-16-7-11-19(12-8-16)24-15-22(21-5-4-6-23(28)25(21)29-24)27(31)32-18(3)26(30)20-13-9-17(2)10-14-20/h4-15,18H,1-3H3
InChIKeyNLJIOWSIKSGJTJ-UHFFFAOYSA-N
XLogP6.60
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate with MolForge

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Related Compounds

[1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3848079
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 4160604
(1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate
CID 2906526
(1-oxo-1-phenylpropan-2-yl) 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 5233366
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3836640
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 40796256
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 5134628
8-chloro-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl chloride
CID 46779481
(1-oxo-1-phenylpropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 5182622
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521741
(1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5002694

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate (CID 3730107) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(C)cc3)nc3c(Cl)cccc23)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is NLJIOWSIKSGJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO3/c1-16-7-11-19(12-8-16)24-15-22(21-5-4-6-23(28)25(21)29-24)27(31)32-18(3)26(30)20-13-9-17(2)10-14-20/h4-15,18H,1-3H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 443.93 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3730107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).