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

C25H18N2O3 — CID 3518373

IUPAC9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)C(=Cc1ccc(-c2ccccc2)cc1)CC3
InChIInChI=1S/C25H18N2O3/c28-24-21-11-10-20(25(29)30)15-22(21)26-23-19(12-13-27(23)24)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,14-15H,12-13H2,(H,29,30)
InChIKeyYVEFWDKZSBDOOT-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.71
Rot. Bonds3

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

9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 3518373) has the molecular formula C25H18N2O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID3518373
Molecular FormulaC25H18N2O3
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC Name9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)C(=Cc1ccc(-c2ccccc2)cc1)CC3
InChIInChI=1S/C25H18N2O3/c28-24-21-11-10-20(25(29)30)15-22(21)26-23-19(12-13-27(23)24)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,14-15H,12-13H2,(H,29,30)
InChIKeyYVEFWDKZSBDOOT-UHFFFAOYSA-N
XLogP4.71
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of 9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 3518373) is 9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for 9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for 9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is O=C(O)c1ccc2c(=O)n3c(nc2c1)C(=Cc1ccc(-c2ccccc2)cc1)CC3.
What is the InChIKey of 9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is YVEFWDKZSBDOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3/c28-24-21-11-10-20(25(29)30)15-22(21)26-23-19(12-13-27(23)24)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,14-15H,12-13H2,(H,29,30).
What are the key properties of 9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 3518373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).