2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one

C17H12N2O3 — CID 155526737

IUPAC2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one
SMILESO=C(/C=C/c1nc2ccccc2c(=O)[nH]1)c1ccc(O)cc1
InChIInChI=1S/C17H12N2O3/c20-12-7-5-11(6-8-12)15(21)9-10-16-18-14-4-2-1-3-13(14)17(22)19-16/h1-10,20H,(H,18,19,22)/b10-9+
InChIKeyGLLPPHMBVAEFAH-MDZDMXLPSA-N
MW292.29 g/mol
LogP2.52
Rot. Bonds3

About 2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one

2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one (PubChem CID 155526737) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one
PubChem CID155526737
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one
SMILESO=C(/C=C/c1nc2ccccc2c(=O)[nH]1)c1ccc(O)cc1
InChIInChI=1S/C17H12N2O3/c20-12-7-5-11(6-8-12)15(21)9-10-16-18-14-4-2-1-3-13(14)17(22)19-16/h1-10,20H,(H,18,19,22)/b10-9+
InChIKeyGLLPPHMBVAEFAH-MDZDMXLPSA-N
XLogP2.52
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one (CID 155526737) is 2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one is O=C(/C=C/c1nc2ccccc2c(=O)[nH]1)c1ccc(O)cc1.
What is the InChIKey of 2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one?
The InChIKey is GLLPPHMBVAEFAH-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H12N2O3/c20-12-7-5-11(6-8-12)15(21)9-10-16-18-14-4-2-1-3-13(14)17(22)19-16/h1-10,20H,(H,18,19,22)/b10-9+.
What are the key properties of 2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one?
2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one has a molecular weight of 292.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one is sourced from PubChem (CID 155526737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).