3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid

C17H12N2O3 — CID 168551832

IUPAC3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H12N2O3/c20-15(21)10-7-11-5-8-12(9-6-11)16-18-14-4-2-1-3-13(14)17(22)19-16/h1-10H,(H,20,21)(H,18,19,22)
InChIKeySXJLNAWCFZXXMC-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.69
Rot. Bonds3

About 3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid

3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid (PubChem CID 168551832) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid
PubChem CID168551832
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H12N2O3/c20-15(21)10-7-11-5-8-12(9-6-11)16-18-14-4-2-1-3-13(14)17(22)19-16/h1-10H,(H,20,21)(H,18,19,22)
InChIKeySXJLNAWCFZXXMC-UHFFFAOYSA-N
XLogP2.69
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
(E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 82501426
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
CID 85135187
methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 135476431
2-(4-tert-butylphenyl)-3H-quinazolin-4-one
CID 135443955
2-[4-(3,5-dichlorophenyl)phenyl]-3H-quinazolin-4-one
CID 168551464
2-[4-(4-methylphenoxy)phenyl]-3H-quinazolin-4-one
CID 168552737
2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one
CID 168550883
2-[3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]phenyl]acetic acid
CID 168551369
2-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)benzamide
CID 168552834
2-(3,5-dichlorophenyl)-3H-quinazolin-4-one
CID 168550718

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid (CID 168551832) is 3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is SXJLNAWCFZXXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3/c20-15(21)10-7-11-5-8-12(9-6-11)16-18-14-4-2-1-3-13(14)17(22)19-16/h1-10H,(H,20,21)(H,18,19,22).
What are the key properties of 3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid?
3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 168551832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).