[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate

C27H21NO5 — CID 126190703

IUPAC[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1
InChIInChI=1S/C27H21NO5/c1-17-7-9-19(10-8-17)25-15-23(22-5-3-4-6-24(22)28-25)27(31)32-16-26(30)20-11-13-21(14-12-20)33-18(2)29/h3-15H,16H2,1-2H3
InChIKeyWXFBIHJRLNGBDN-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.18
Rot. Bonds6

About [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate

[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 126190703) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID126190703
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1
InChIInChI=1S/C27H21NO5/c1-17-7-9-19(10-8-17)25-15-23(22-5-3-4-6-24(22)28-25)27(31)32-16-26(30)20-11-13-21(14-12-20)33-18(2)29/h3-15H,16H2,1-2H3
InChIKeyWXFBIHJRLNGBDN-UHFFFAOYSA-N
XLogP5.18
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate
CID 126186966
(4-acetylphenyl) 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1128701
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
2-(4-acetyloxyphenyl)quinoline-4-carboxylic acid
CID 67205145
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 3591091
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4220379
[2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 1217063
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23937440
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3404865
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate (CID 126190703) is [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate is CC(=O)Oc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1.
What is the InChIKey of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is WXFBIHJRLNGBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c1-17-7-9-19(10-8-17)25-15-23(22-5-3-4-6-24(22)28-25)27(31)32-16-26(30)20-11-13-21(14-12-20)33-18(2)29/h3-15H,16H2,1-2H3.
What are the key properties of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate?
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 126190703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).