3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one

C24H16F2N2O2 — CID 10216178

IUPAC3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one
SMILESO=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1cc(F)c(O)c(F)c1
InChIInChI=1S/C24H16F2N2O2/c25-20-12-18(13-21(26)23(20)29)14-28-15-27-22-10-9-17(11-19(22)24(28)30)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-13,15,29H,7,14H2
InChIKeyHVWRJWLBELGFOQ-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.02
Rot. Bonds3

About 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one

3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one (PubChem CID 10216178) has the molecular formula C24H16F2N2O2 and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one
PubChem CID10216178
Molecular FormulaC24H16F2N2O2
Molecular Weight402.40 g/mol
Exact Mass402.12
IUPAC Name3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one
SMILESO=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1cc(F)c(O)c(F)c1
InChIInChI=1S/C24H16F2N2O2/c25-20-12-18(13-21(26)23(20)29)14-28-15-27-22-10-9-17(11-19(22)24(28)30)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-13,15,29H,7,14H2
InChIKeyHVWRJWLBELGFOQ-UHFFFAOYSA-N
XLogP4.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)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 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one?
The IUPAC name of 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one (CID 10216178) is 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one.
What is the SMILES notation for 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one?
The canonical SMILES for 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one is O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1cc(F)c(O)c(F)c1.
What is the InChIKey of 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one?
The InChIKey is HVWRJWLBELGFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O2/c25-20-12-18(13-21(26)23(20)29)14-28-15-27-22-10-9-17(11-19(22)24(28)30)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-13,15,29H,7,14H2.
What are the key properties of 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one?
3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one has a molecular weight of 402.40 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one is sourced from PubChem (CID 10216178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).