[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate

C34H27NO5 — CID 126186966

IUPAC[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate
SMILESCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(OC(=O)c4ccc(C)cc4)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C34H27NO5/c1-3-23-10-14-24(15-11-23)31-20-29(28-6-4-5-7-30(28)35-31)34(38)39-21-32(36)25-16-18-27(19-17-25)40-33(37)26-12-8-22(2)9-13-26/h4-20H,3,21H2,1-2H3
InChIKeyYTENGHCYMWITPI-UHFFFAOYSA-N
MW529.59 g/mol
LogP7.03
Rot. Bonds8

About [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate

[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate (PubChem CID 126186966) has the molecular formula C34H27NO5 and a molecular weight of 529.59 g/mol. Its IUPAC name is [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate
PubChem CID126186966
Molecular FormulaC34H27NO5
Molecular Weight529.59 g/mol
Exact Mass529.19
IUPAC Name[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate
SMILESCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(OC(=O)c4ccc(C)cc4)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C34H27NO5/c1-3-23-10-14-24(15-11-23)31-20-29(28-6-4-5-7-30(28)35-31)34(38)39-21-32(36)25-16-18-27(19-17-25)40-33(37)26-12-8-22(2)9-13-26/h4-20H,3,21H2,1-2H3
InChIKeyYTENGHCYMWITPI-UHFFFAOYSA-N
XLogP7.03
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 57.03
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-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 126190703
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3404865
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
(4-acetylphenyl) 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1128701
[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-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 2369162
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23937440
[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-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate (CID 126186966) is [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate is CCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(OC(=O)c4ccc(C)cc4)cc3)c3ccccc3n2)cc1.
What is the InChIKey of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate?
The InChIKey is YTENGHCYMWITPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27NO5/c1-3-23-10-14-24(15-11-23)31-20-29(28-6-4-5-7-30(28)35-31)34(38)39-21-32(36)25-16-18-27(19-17-25)40-33(37)26-12-8-22(2)9-13-26/h4-20H,3,21H2,1-2H3.
What are the key properties of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate?
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate has a molecular weight of 529.59 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 126186966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).