[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate

C34H23ClN2O5 — CID 4549346

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4549346) has the molecular formula C34H23ClN2O5 and a molecular weight of 575.02 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4549346
• Molecular Formula: C34H23ClN2O5
• Molecular Weight: 575.02 g/mol
• Exact Mass: 574.13
• IUPAC Name: [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)nc3ccc(Cl)cc23)cc1C
• InChI: InChI=1S/C34H23ClN2O5/c1-19-7-8-22(15-20(19)2)31(38)18-42-34(41)28-17-30(36-29-14-11-23(35)16-27(28)29)21-9-12-24(13-10-21)37-32(39)25-5-3-4-6-26(25)33(37)40/h3-17H,18H2,1-2H3
• InChIKey: LXGPWRZLVWCSGR-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.02
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4549346) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)nc3ccc(Cl)cc23)cc1C.

What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is LXGPWRZLVWCSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23ClN2O5/c1-19-7-8-22(15-20(19)2)31(38)18-42-34(41)28-17-30(36-29-14-11-23(35)16-27(28)29)21-9-12-24(13-10-21)37-32(39)25-5-3-4-6-26(25)33(37)40/h3-17H,18H2,1-2H3.

What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 575.02 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4549346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).