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

C17H12N2O4 — CID 178071026

IUPAC(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12
InChIInChI=1S/C17H12N2O4/c20-12-7-4-11(5-8-12)16-18-15-10(6-9-14(21)22)2-1-3-13(15)17(23)19-16/h1-9,20H,(H,21,22)(H,18,19,23)/b9-6+
InChIKeyAHKBMTHWYAJTQE-RMKNXTFCSA-N
MW308.29 g/mol
LogP2.39
Rot. Bonds3

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

(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enoic acid (PubChem CID 178071026) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enoic acid
PubChem CID178071026
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12
InChIInChI=1S/C17H12N2O4/c20-12-7-4-11(5-8-12)16-18-15-10(6-9-14(21)22)2-1-3-13(15)17(23)19-16/h1-9,20H,(H,21,22)(H,18,19,23)/b9-6+
InChIKeyAHKBMTHWYAJTQE-RMKNXTFCSA-N
XLogP2.39
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.39
H-Bond Donors ≤ 53
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 (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enoic acid (CID 178071026) is (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enoic acid is O=C(O)/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12.
What is the InChIKey of (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enoic acid?
The InChIKey is AHKBMTHWYAJTQE-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-12-7-4-11(5-8-12)16-18-15-10(6-9-14(21)22)2-1-3-13(15)17(23)19-16/h1-9,20H,(H,21,22)(H,18,19,23)/b9-6+.
What are the key properties of (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enoic acid?
(E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enoic acid has a molecular weight of 308.29 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enoic acid is sourced from PubChem (CID 178071026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).