4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid

C25H18N2O3 — CID 10237571

IUPAC4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)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/h1-3,5-6,9-15,17H,7,16H2,(H,29,30)
InChIKeyICGYHHIJQXSEQH-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.74
Rot. Bonds4

About 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid

4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid (PubChem CID 10237571) has the molecular formula C25H18N2O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid
PubChem CID10237571
Molecular FormulaC25H18N2O3
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC Name4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)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/h1-3,5-6,9-15,17H,7,16H2,(H,29,30)
InChIKeyICGYHHIJQXSEQH-UHFFFAOYSA-N
XLogP3.74
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-((1-Methyl-2,4-dioxo-6-(3-phenylprop-1-YN-1-YL)-1,4-dihydroquinazolin-3(2H)-YL)methyl)benzoic acid
CID 10224181
4-[[6-[3-(4-Methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 10310082
3-[2-[(~{E})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid
CID 78323068
(3E)-3-[(2,4-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 9508611
4-[4-Oxo-6-(3-phenyl-prop-1-ynyl)-4h-quinazoline-3-ylmethyl]-benzamide
CID 10194183
3-[(3,5-Difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one
CID 10216178
Methyl 4-[4-oxo-6-(3-phenyl-prop-1-ynyl)-4h-quinazolin-3-ylmethyl]-benzoate
CID 10309800
4-[4-Oxo-6-(3-phenyl-propa-1,2-dienyl)-4h-quinazolin-3-ylmethyl]-benzoic acid
CID 22482219
2-[4-[(2-Butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]benzoic acid
CID 44459584
2-[4-[(2-Butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]benzoic acid
CID 44459634
2-[4-[(2-Butyl-7-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]benzoic acid
CID 44459780
4''-(2-Butyl-4-oxo-4H-quinazolin-3-ylmethyl)-biphenyl-2-carboxylic acid
CID 44459821

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid (CID 10237571) is 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1.
What is the InChIKey of 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid?
The InChIKey is ICGYHHIJQXSEQH-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/h1-3,5-6,9-15,17H,7,16H2,(H,29,30).
What are the key properties of 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid?
4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid has a molecular weight of 394.43 g/mol, XLogP of 3.74, 4 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-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 10237571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).