2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one

C19H17BrN2O3 — CID 135531500

IUPAC2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1CCCO
InChIInChI=1S/C19H17BrN2O3/c20-14-7-8-17(24)13(12-14)6-9-18-21-16-5-2-1-4-15(16)19(25)22(18)10-3-11-23/h1-2,4-9,12,23-24H,3,10-11H2/b9-6+
InChIKeyPOCPNMLBQFVBKA-RMKNXTFCSA-N
MW401.26 g/mol
LogP3.42
Rot. Bonds5

About 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one

2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 135531500) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID135531500
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1CCCO
InChIInChI=1S/C19H17BrN2O3/c20-14-7-8-17(24)13(12-14)6-9-18-21-16-5-2-1-4-15(16)19(25)22(18)10-3-11-23/h1-2,4-9,12,23-24H,3,10-11H2/b9-6+
InChIKeyPOCPNMLBQFVBKA-RMKNXTFCSA-N
XLogP3.42
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one (CID 135531500) is 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1CCCO.
What is the InChIKey of 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is POCPNMLBQFVBKA-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c20-14-7-8-17(24)13(12-14)6-9-18-21-16-5-2-1-4-15(16)19(25)22(18)10-3-11-23/h1-2,4-9,12,23-24H,3,10-11H2/b9-6+.
What are the key properties of 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one?
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 401.26 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 135531500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).