(3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

C19H12F2N2O3 — CID 9448660

About (3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

(3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 9448660) has the molecular formula C19H12F2N2O3 and a molecular weight of 354.31 g/mol. Its IUPAC name is (3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

• Compound Name: (3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
• PubChem CID: 9448660
• Molecular Formula: C19H12F2N2O3
• Molecular Weight: 354.31 g/mol
• Exact Mass: 354.08
• IUPAC Name: (3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
• SMILES: O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(F)c(F)c1)CC3
• InChI: InChI=1S/C19H12F2N2O3/c20-14-4-1-10(8-15(14)21)7-11-5-6-23-17(11)22-16-9-12(19(25)26)2-3-13(16)18(23)24/h1-4,7-9H,5-6H2,(H,25,26)/b11-7+
• InChIKey: QRIFHGZMURBBIW-YRNVUSSQSA-N
• XLogP: 3.32
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.31
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?

The IUPAC name of (3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 9448660) is (3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

What is the SMILES notation for (3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?

The canonical SMILES for (3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(F)c(F)c1)CC3.

What is the InChIKey of (3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?

The InChIKey is QRIFHGZMURBBIW-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H12F2N2O3/c20-14-4-1-10(8-15(14)21)7-11-5-6-23-17(11)22-16-9-12(19(25)26)2-3-13(16)18(23)24/h1-4,7-9H,5-6H2,(H,25,26)/b11-7+.

What are the key properties of (3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?

(3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 354.31 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 9448660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).