[2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate

C33H27NO3 — CID 3741388

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(-c4ccc(C)cc4)cc3)nc3c(C)cccc23)cc1
InChIInChI=1S/C33H27NO3/c1-21-7-11-24(12-8-21)25-15-17-26(18-16-25)30-19-29(28-6-4-5-23(3)32(28)34-30)33(36)37-20-31(35)27-13-9-22(2)10-14-27/h4-19H,20H2,1-3H3
InChIKeyBUIIGTYPPXKZKZ-UHFFFAOYSA-N
MW485.58 g/mol
LogP7.53
Rot. Bonds6

About [2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate (PubChem CID 3741388) has the molecular formula C33H27NO3 and a molecular weight of 485.58 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate
PubChem CID3741388
Molecular FormulaC33H27NO3
Molecular Weight485.58 g/mol
Exact Mass485.20
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(-c4ccc(C)cc4)cc3)nc3c(C)cccc23)cc1
InChIInChI=1S/C33H27NO3/c1-21-7-11-24(12-8-21)25-15-17-26(18-16-25)30-19-29(28-6-4-5-23(3)32(28)34-30)33(36)37-20-31(35)27-13-9-22(2)10-14-27/h4-19H,20H2,1-3H3
InChIKeyBUIIGTYPPXKZKZ-UHFFFAOYSA-N
XLogP7.53
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 57.53
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-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3607837
[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-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate
CID 3290572
[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-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4161701
[2-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3379588
[2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3485535
[2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3651809
8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 4746270
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 3591091

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate (CID 3741388) is [2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(-c4ccc(C)cc4)cc3)nc3c(C)cccc23)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate?
The InChIKey is BUIIGTYPPXKZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO3/c1-21-7-11-24(12-8-21)25-15-17-26(18-16-25)30-19-29(28-6-4-5-23(3)32(28)34-30)33(36)37-20-31(35)27-13-9-22(2)10-14-27/h4-19H,20H2,1-3H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3741388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).