2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid

C25H21Cl2N3O5 — CID 54383888

About 2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid

2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid (PubChem CID 54383888) has the molecular formula C25H21Cl2N3O5 and a molecular weight of 514.37 g/mol. Its IUPAC name is 2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid.

Molecular Properties

• Compound Name: 2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid
• PubChem CID: 54383888
• Molecular Formula: C25H21Cl2N3O5
• Molecular Weight: 514.37 g/mol
• Exact Mass: 513.09
• IUPAC Name: 2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid
• SMILES: CCCOc1ccc(C=C2CCn3c2nc2cc(NC(=O)C(Cl)=C(Cl)C(=O)O)ccc2c3=O)cc1
• InChI: InChI=1S/C25H21Cl2N3O5/c1-2-11-35-17-6-3-14(4-7-17)12-15-9-10-30-22(15)29-19-13-16(5-8-18(19)24(30)32)28-23(31)20(26)21(27)25(33)34/h3-8,12-13H,2,9-11H2,1H3,(H,28,31)(H,33,34)
• InChIKey: VBWGUYUZOZXGIB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.37
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid?

The IUPAC name of 2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid (CID 54383888) is 2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid.

What is the SMILES notation for 2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid?

The canonical SMILES for 2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid is CCCOc1ccc(C=C2CCn3c2nc2cc(NC(=O)C(Cl)=C(Cl)C(=O)O)ccc2c3=O)cc1.

What is the InChIKey of 2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid?

The InChIKey is VBWGUYUZOZXGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O5/c1-2-11-35-17-6-3-14(4-7-17)12-15-9-10-30-22(15)29-19-13-16(5-8-18(19)24(30)32)28-23(31)20(26)21(27)25(33)34/h3-8,12-13H,2,9-11H2,1H3,(H,28,31)(H,33,34).

What are the key properties of 2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid?

2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid has a molecular weight of 514.37 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-4-oxo-4-[[9-oxo-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid is sourced from PubChem (CID 54383888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).