(1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate

C35H26N2O5 — CID 3583187

About (1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate

(1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 3583187) has the molecular formula C35H26N2O5 and a molecular weight of 554.60 g/mol. Its IUPAC name is (1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: (1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
• PubChem CID: 3583187
• Molecular Formula: C35H26N2O5
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.18
• IUPAC Name: (1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
• SMILES: CCC(OC(=O)c1cc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc2ccc(C)cc12)C(=O)c1ccccc1
• InChI: InChI=1S/C35H26N2O5/c1-3-31(32(38)23-9-5-4-6-10-23)42-35(41)28-20-30(36-29-18-13-21(2)19-27(28)29)22-14-16-24(17-15-22)37-33(39)25-11-7-8-12-26(25)34(37)40/h4-20,31H,3H2,1-2H3
• InChIKey: MUWJBRXIQWKLBA-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	6.83
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 (1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate?

The IUPAC name of (1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate (CID 3583187) is (1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate.

What is the SMILES notation for (1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate?

The canonical SMILES for (1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate is CCC(OC(=O)c1cc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc2ccc(C)cc12)C(=O)c1ccccc1.

What is the InChIKey of (1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate?

The InChIKey is MUWJBRXIQWKLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2O5/c1-3-31(32(38)23-9-5-4-6-10-23)42-35(41)28-20-30(36-29-18-13-21(2)19-27(28)29)22-14-16-24(17-15-22)37-33(39)25-11-7-8-12-26(25)34(37)40/h4-20,31H,3H2,1-2H3.

What are the key properties of (1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate?

(1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 554.60 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 3583187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).