[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

C33H21FN2O5 — CID 3607837

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
SMILESCc1cccc2c(C(=O)OCC(=O)c3ccc(F)cc3)cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)nc12
InChIInChI=1S/C33H21FN2O5/c1-19-5-4-8-24-27(33(40)41-18-29(37)21-9-13-22(34)14-10-21)17-28(35-30(19)24)20-11-15-23(16-12-20)36-31(38)25-6-2-3-7-26(25)32(36)39/h2-17H,18H2,1H3
InChIKeyRZYUWRAZYSXZCL-UHFFFAOYSA-N
MW544.54 g/mol
LogP6.19
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 3607837) has the molecular formula C33H21FN2O5 and a molecular weight of 544.54 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
PubChem CID3607837
Molecular FormulaC33H21FN2O5
Molecular Weight544.54 g/mol
Exact Mass544.14
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
SMILESCc1cccc2c(C(=O)OCC(=O)c3ccc(F)cc3)cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)nc12
InChIInChI=1S/C33H21FN2O5/c1-19-5-4-8-24-27(33(40)41-18-29(37)21-9-13-22(34)14-10-21)17-28(35-30(19)24)20-11-15-23(16-12-20)36-31(38)25-6-2-3-7-26(25)32(36)39/h2-17H,18H2,1H3
InChIKeyRZYUWRAZYSXZCL-UHFFFAOYSA-N
XLogP6.19
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate
CID 3741388
[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-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-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3375984
[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate
CID 98106579
[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-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
CID 3724927
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3322640
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
[2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4612641
[2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4080534

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 3607837) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1cccc2c(C(=O)OCC(=O)c3ccc(F)cc3)cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)nc12.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?
The InChIKey is RZYUWRAZYSXZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21FN2O5/c1-19-5-4-8-24-27(33(40)41-18-29(37)21-9-13-22(34)14-10-21)17-28(35-30(19)24)20-11-15-23(16-12-20)36-31(38)25-6-2-3-7-26(25)32(36)39/h2-17H,18H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 544.54 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 3607837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).