[2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate

C34H23BrN2O6 — CID 3665889

IUPAC[2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate
SMILESCCc1cc(Br)cc2c(C(=O)OCC(=O)c3ccccc3O)cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)nc12
InChIInChI=1S/C34H23BrN2O6/c1-2-19-15-21(35)16-26-27(34(42)43-18-30(39)25-9-5-6-10-29(25)38)17-28(36-31(19)26)20-11-13-22(14-12-20)37-32(40)23-7-3-4-8-24(23)33(37)41/h3-17,38H,2,18H2,1H3
InChIKeyVDFCADRJLOFIDM-UHFFFAOYSA-N
MW635.47 g/mol
LogP6.77
Rot. Bonds7

About [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate

[2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate (PubChem CID 3665889) has the molecular formula C34H23BrN2O6 and a molecular weight of 635.47 g/mol. Its IUPAC name is [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate
PubChem CID3665889
Molecular FormulaC34H23BrN2O6
Molecular Weight635.47 g/mol
Exact Mass634.07
IUPAC Name[2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate
SMILESCCc1cc(Br)cc2c(C(=O)OCC(=O)c3ccccc3O)cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)nc12
InChIInChI=1S/C34H23BrN2O6/c1-2-19-15-21(35)16-26-27(34(42)43-18-30(39)25-9-5-6-10-29(25)38)17-28(36-31(19)26)20-11-13-22(14-12-20)37-32(40)23-7-3-4-8-24(23)33(37)41/h3-17,38H,2,18H2,1H3
InChIKeyVDFCADRJLOFIDM-UHFFFAOYSA-N
XLogP6.77
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.47
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate
CID 19646687
[2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3454382
[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3607837
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
CID 4103495
phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4142369
[2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5054014
[2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5058087
[2-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4047890
[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4549346
6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid
CID 3473184
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
CID 3404639
(1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5048982

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate?
The IUPAC name of [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate (CID 3665889) is [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate.
What is the SMILES notation for [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate?
The canonical SMILES for [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate is CCc1cc(Br)cc2c(C(=O)OCC(=O)c3ccccc3O)cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)nc12.
What is the InChIKey of [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate?
The InChIKey is VDFCADRJLOFIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23BrN2O6/c1-2-19-15-21(35)16-26-27(34(42)43-18-30(39)25-9-5-6-10-29(25)38)17-28(36-31(19)26)20-11-13-22(14-12-20)37-32(40)23-7-3-4-8-24(23)33(37)41/h3-17,38H,2,18H2,1H3.
What are the key properties of [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate?
[2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate has a molecular weight of 635.47 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate is sourced from PubChem (CID 3665889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).