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

C23H17N3O4 — CID 178071031

IUPAC(E)-N-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide
SMILESO=C(/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)Nc1ccc(O)cc1
InChIInChI=1S/C23H17N3O4/c27-17-9-4-15(5-10-17)22-25-21-14(2-1-3-19(21)23(30)26-22)6-13-20(29)24-16-7-11-18(28)12-8-16/h1-13,27-28H,(H,24,29)(H,25,26,30)/b13-6+
InChIKeyBHTSSTZPSXSDGQ-AWNIVKPZSA-N
MW399.41 g/mol
LogP3.65
Rot. Bonds4

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

(E)-N-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide (PubChem CID 178071031) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is (E)-N-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide
PubChem CID178071031
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name(E)-N-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide
SMILESO=C(/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)Nc1ccc(O)cc1
InChIInChI=1S/C23H17N3O4/c27-17-9-4-15(5-10-17)22-25-21-14(2-1-3-19(21)23(30)26-22)6-13-20(29)24-16-7-11-18(28)12-8-16/h1-13,27-28H,(H,24,29)(H,25,26,30)/b13-6+
InChIKeyBHTSSTZPSXSDGQ-AWNIVKPZSA-N
XLogP3.65
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide (CID 178071031) is (E)-N-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide is O=C(/C=C/c1cccc2c(=O)[nH]c(-c3ccc(O)cc3)nc12)Nc1ccc(O)cc1.
What is the InChIKey of (E)-N-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide?
The InChIKey is BHTSSTZPSXSDGQ-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H17N3O4/c27-17-9-4-15(5-10-17)22-25-21-14(2-1-3-19(21)23(30)26-22)6-13-20(29)24-16-7-11-18(28)12-8-16/h1-13,27-28H,(H,24,29)(H,25,26,30)/b13-6+.
What are the key properties of (E)-N-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide?
(E)-N-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide has a molecular weight of 399.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-hydroxyphenyl)-3-[2-(4-hydroxyphenyl)-4-oxo-3H-quinazolin-8-yl]prop-2-enamide is sourced from PubChem (CID 178071031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).