(E)-4-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid

C22H15Cl2N3O4 — CID 70456782

About (E)-4-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 70456782) has the molecular formula C22H15Cl2N3O4 and a molecular weight of 456.29 g/mol. Its IUPAC name is (E)-4-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
• PubChem CID: 70456782
• Molecular Formula: C22H15Cl2N3O4
• Molecular Weight: 456.29 g/mol
• Exact Mass: 455.04
• IUPAC Name: (E)-4-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
• SMILES: O=C(O)/C=C/C(=O)Nc1ccc2c(=O)n3c(nc2c1)/C(=C/c1c(Cl)cccc1Cl)CC3
• InChI: InChI=1S/C22H15Cl2N3O4/c23-16-2-1-3-17(24)15(16)10-12-8-9-27-21(12)26-18-11-13(4-5-14(18)22(27)31)25-19(28)6-7-20(29)30/h1-7,10-11H,8-9H2,(H,25,28)(H,29,30)/b7-6+,12-10+
• InChIKey: CLAJSVFEONNRRK-AOQSKOSGSA-N
• XLogP: 4.23
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.29
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-4-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid (CID 70456782) is (E)-4-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid.

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

The canonical SMILES for (E)-4-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc2c(=O)n3c(nc2c1)/C(=C/c1c(Cl)cccc1Cl)CC3.

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

The InChIKey is CLAJSVFEONNRRK-AOQSKOSGSA-N. The full InChI is InChI=1S/C22H15Cl2N3O4/c23-16-2-1-3-17(24)15(16)10-12-8-9-27-21(12)26-18-11-13(4-5-14(18)22(27)31)25-19(28)6-7-20(29)30/h1-7,10-11H,8-9H2,(H,25,28)(H,29,30)/b7-6+,12-10+.

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

(E)-4-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 456.29 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[(3E)-3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70456782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).