2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid

C20H16N2O6 — CID 178071036

IUPAC2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid
SMILESO=C(O)C(C/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)C(=O)O
InChIInChI=1S/C20H16N2O6/c23-13-9-7-12(8-10-13)17-21-16-11(3-1-5-14(16)18(24)22-17)4-2-6-15(19(25)26)20(27)28/h1-5,7-10,15,23H,6H2,(H,25,26)(H,27,28)(H,21,22,24)/b4-2+
InChIKeyLFZRAFPJRDLVQY-DUXPYHPUSA-N
MW380.36 g/mol
LogP2.48
Rot. Bonds6

About 2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid

2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid (PubChem CID 178071036) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid.

Molecular Properties

Compound Name2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid
PubChem CID178071036
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid
SMILESO=C(O)C(C/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)C(=O)O
InChIInChI=1S/C20H16N2O6/c23-13-9-7-12(8-10-13)17-21-16-11(3-1-5-14(16)18(24)22-17)4-2-6-15(19(25)26)20(27)28/h1-5,7-10,15,23H,6H2,(H,25,26)(H,27,28)(H,21,22,24)/b4-2+
InChIKeyLFZRAFPJRDLVQY-DUXPYHPUSA-N
XLogP2.48
TPSA140.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid?
The IUPAC name of 2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid (CID 178071036) is 2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid.
What is the SMILES notation for 2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid?
The canonical SMILES for 2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid is O=C(O)C(C/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)C(=O)O.
What is the InChIKey of 2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid?
The InChIKey is LFZRAFPJRDLVQY-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H16N2O6/c23-13-9-7-12(8-10-13)17-21-16-11(3-1-5-14(16)18(24)22-17)4-2-6-15(19(25)26)20(27)28/h1-5,7-10,15,23H,6H2,(H,25,26)(H,27,28)(H,21,22,24)/b4-2+.
What are the key properties of 2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid?
2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid has a molecular weight of 380.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enyl]propanedioic acid is sourced from PubChem (CID 178071036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).