(3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C23H23ClN2O3 — CID 8813530

About (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 8813530) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

• Compound Name: (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
• PubChem CID: 8813530
• Molecular Formula: C23H23ClN2O3
• Molecular Weight: 410.90 g/mol
• Exact Mass: 410.14
• IUPAC Name: (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
• SMILES: CCCCOc1cc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)ccc1OC
• InChI: InChI=1S/C23H23ClN2O3/c1-3-4-11-29-21-13-15(5-8-20(21)28-2)12-16-9-10-26-22(16)25-19-14-17(24)6-7-18(19)23(26)27/h5-8,12-14H,3-4,9-11H2,1-2H3/b16-12+
• InChIKey: KIOUMQNTHYKOGI-FOWTUZBSSA-N
• XLogP: 5.18
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.90
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?

The IUPAC name of (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 8813530) is (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

What is the SMILES notation for (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?

The canonical SMILES for (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is CCCCOc1cc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)ccc1OC.

What is the InChIKey of (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?

The InChIKey is KIOUMQNTHYKOGI-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-3-4-11-29-21-13-15(5-8-20(21)28-2)12-16-9-10-26-22(16)25-19-14-17(24)6-7-18(19)23(26)27/h5-8,12-14H,3-4,9-11H2,1-2H3/b16-12+.

What are the key properties of (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?

(3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 410.90 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 8813530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).