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

C35H25ClN2O5 — CID 3268232

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

(1-oxo-1-phenylpentan-2-yl) 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3268232) has the molecular formula C35H25ClN2O5 and a molecular weight of 589.05 g/mol. Its IUPAC name is (1-oxo-1-phenylpentan-2-yl) 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: (1-oxo-1-phenylpentan-2-yl) 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3268232
• Molecular Formula: C35H25ClN2O5
• Molecular Weight: 589.05 g/mol
• Exact Mass: 588.15
• IUPAC Name: (1-oxo-1-phenylpentan-2-yl) 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: CCCC(OC(=O)c1cc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc2ccc(Cl)cc12)C(=O)c1ccccc1
• InChI: InChI=1S/C35H25ClN2O5/c1-2-8-31(32(39)22-9-4-3-5-10-22)43-35(42)28-20-30(37-29-18-15-23(36)19-27(28)29)21-13-16-24(17-14-21)38-33(40)25-11-6-7-12-26(25)34(38)41/h3-7,9-20,31H,2,8H2,1H3
• InChIKey: NEHRCCULJHNWQR-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.05
LogP ≤ 5	7.56
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-phenylpentan-2-yl) 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of (1-oxo-1-phenylpentan-2-yl) 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 3268232) is (1-oxo-1-phenylpentan-2-yl) 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate.

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

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

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

The InChIKey is NEHRCCULJHNWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25ClN2O5/c1-2-8-31(32(39)22-9-4-3-5-10-22)43-35(42)28-20-30(37-29-18-15-23(36)19-27(28)29)21-13-16-24(17-14-21)38-33(40)25-11-6-7-12-26(25)34(38)41/h3-7,9-20,31H,2,8H2,1H3.

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

(1-oxo-1-phenylpentan-2-yl) 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 589.05 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxo-1-phenylpentan-2-yl) 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3268232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).