(1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

C35H24BrClN2O5 — CID 5048982

About (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

(1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 5048982) has the molecular formula C35H24BrClN2O5 and a molecular weight of 667.94 g/mol. Its IUPAC name is (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 5048982
• Molecular Formula: C35H24BrClN2O5
• Molecular Weight: 667.94 g/mol
• Exact Mass: 666.06
• IUPAC Name: (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: CCC(OC(=O)c1cc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc2c(C)c(Cl)c(Br)cc12)C(=O)c1ccccc1
• InChI: InChI=1S/C35H24BrClN2O5/c1-3-29(32(40)21-9-5-4-6-10-21)44-35(43)26-18-28(38-31-19(2)30(37)27(36)17-25(26)31)20-13-15-22(16-14-20)39-33(41)23-11-7-8-12-24(23)34(39)42/h4-18,29H,3H2,1-2H3
• InChIKey: HJWMOTINUBVJET-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.94
LogP ≤ 5	8.25
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) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 5048982) is (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is CCC(OC(=O)c1cc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc2c(C)c(Cl)c(Br)cc12)C(=O)c1ccccc1.

What is the InChIKey of (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is HJWMOTINUBVJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24BrClN2O5/c1-3-29(32(40)21-9-5-4-6-10-21)44-35(43)26-18-28(38-31-19(2)30(37)27(36)17-25(26)31)20-13-15-22(16-14-20)39-33(41)23-11-7-8-12-24(23)34(39)42/h4-18,29H,3H2,1-2H3.

What are the key properties of (1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

(1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 667.94 g/mol, XLogP of 8.25, 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) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 5048982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).