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

C23H17Cl2N3O5 — CID 154366780

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

(Z)-2,3-dichloro-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 154366780) has the molecular formula C23H17Cl2N3O5 and a molecular weight of 486.31 g/mol. Its IUPAC name is (Z)-2,3-dichloro-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2,3-dichloro-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
• PubChem CID: 154366780
• Molecular Formula: C23H17Cl2N3O5
• Molecular Weight: 486.31 g/mol
• Exact Mass: 485.05
• IUPAC Name: (Z)-2,3-dichloro-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
• SMILES: COc1cccc(C=C2CCn3c2nc2cc(NC(=O)/C(Cl)=C(/Cl)C(=O)O)ccc2c3=O)c1
• InChI: InChI=1S/C23H17Cl2N3O5/c1-33-15-4-2-3-12(10-15)9-13-7-8-28-20(13)27-17-11-14(5-6-16(17)22(28)30)26-21(29)18(24)19(25)23(31)32/h2-6,9-11H,7-8H2,1H3,(H,26,29)(H,31,32)/b13-9?,19-18-
• InChIKey: QVDINZLLAAYFBD-OTERHSDYSA-N
• XLogP: 4.06
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.31
LogP ≤ 5	4.06
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 (Z)-2,3-dichloro-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-2,3-dichloro-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid (CID 154366780) is (Z)-2,3-dichloro-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid.

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

The canonical SMILES for (Z)-2,3-dichloro-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid is COc1cccc(C=C2CCn3c2nc2cc(NC(=O)/C(Cl)=C(/Cl)C(=O)O)ccc2c3=O)c1.

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

The InChIKey is QVDINZLLAAYFBD-OTERHSDYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O5/c1-33-15-4-2-3-12(10-15)9-13-7-8-28-20(13)27-17-11-14(5-6-16(17)22(28)30)26-21(29)18(24)19(25)23(31)32/h2-6,9-11H,7-8H2,1H3,(H,26,29)(H,31,32)/b13-9?,19-18-.

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

(Z)-2,3-dichloro-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 486.31 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2,3-dichloro-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 154366780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).