4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid

C25H18N2O3 — CID 22482219

IUPAC4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3ccc(C=C=Cc4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C25H18N2O3/c28-24-22-15-19(8-4-7-18-5-2-1-3-6-18)11-14-23(22)26-17-27(24)16-20-9-12-21(13-10-20)25(29)30/h1-3,5-15,17H,16H2,(H,29,30)
InChIKeyWGABLHIJVWTAKI-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.47
Rot. Bonds5

About 4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid

4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid (PubChem CID 22482219) has the molecular formula C25H18N2O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid
PubChem CID22482219
Molecular FormulaC25H18N2O3
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC Name4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3ccc(C=C=Cc4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C25H18N2O3/c28-24-22-15-19(8-4-7-18-5-2-1-3-6-18)11-14-23(22)26-17-27(24)16-20-9-12-21(13-10-20)25(29)30/h1-3,5-15,17H,16H2,(H,29,30)
InChIKeyWGABLHIJVWTAKI-UHFFFAOYSA-N
XLogP4.47
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid (CID 22482219) is 4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3ccc(C=C=Cc4ccccc4)cc3c2=O)cc1.
What is the InChIKey of 4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid?
The InChIKey is WGABLHIJVWTAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3/c28-24-22-15-19(8-4-7-18-5-2-1-3-6-18)11-14-23(22)26-17-27(24)16-20-9-12-21(13-10-20)25(29)30/h1-3,5-15,17H,16H2,(H,29,30).
What are the key properties of 4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid?
4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid has a molecular weight of 394.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-6-(3-phenylpropa-1,2-dienyl)quinazolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 22482219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).