[1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate

C28H24ClNO3 — CID 3848079

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)c(Cl)ccc23)cc1
InChIInChI=1S/C28H24ClNO3/c1-16-5-9-20(10-6-16)25-15-23(22-13-14-24(29)18(3)26(22)30-25)28(32)33-19(4)27(31)21-11-7-17(2)8-12-21/h5-15,19H,1-4H3
InChIKeyZMLGZKKBKIILEM-UHFFFAOYSA-N
MW457.96 g/mol
LogP6.91
Rot. Bonds5

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 3848079) has the molecular formula C28H24ClNO3 and a molecular weight of 457.96 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID3848079
Molecular FormulaC28H24ClNO3
Molecular Weight457.96 g/mol
Exact Mass457.14
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)c(Cl)ccc23)cc1
InChIInChI=1S/C28H24ClNO3/c1-16-5-9-20(10-6-16)25-15-23(22-13-14-24(29)18(3)26(22)30-25)28(32)33-19(4)27(31)21-11-7-17(2)8-12-21/h5-15,19H,1-4H3
InChIKeyZMLGZKKBKIILEM-UHFFFAOYSA-N
XLogP6.91
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3730107
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5082823
[2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3485535
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
[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
[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5123800
(1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate
CID 2906526
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631195
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4119546
7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride
CID 46779472

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate (CID 3848079) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)c(Cl)ccc23)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is ZMLGZKKBKIILEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO3/c1-16-5-9-20(10-6-16)25-15-23(22-13-14-24(29)18(3)26(22)30-25)28(32)33-19(4)27(31)21-11-7-17(2)8-12-21/h5-15,19H,1-4H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 457.96 g/mol, XLogP of 6.91, 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] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3848079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).