3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one

C21H13F5N2O — CID 2888286

IUPAC3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3NC2c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C21H13F5N2O/c1-10-6-8-11(9-7-10)28-20(27-13-5-3-2-4-12(13)21(28)29)14-15(22)17(24)19(26)18(25)16(14)23/h2-9,20,27H,1H3
InChIKeyOAJJSJMMTHJBHU-UHFFFAOYSA-N
MW404.34 g/mol
LogP5.46
Rot. Bonds2

About 3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one

3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 2888286) has the molecular formula C21H13F5N2O and a molecular weight of 404.34 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID2888286
Molecular FormulaC21H13F5N2O
Molecular Weight404.34 g/mol
Exact Mass404.09
IUPAC Name3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3NC2c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C21H13F5N2O/c1-10-6-8-11(9-7-10)28-20(27-13-5-3-2-4-12(13)21(28)29)14-15(22)17(24)19(26)18(25)16(14)23/h2-9,20,27H,1H3
InChIKeyOAJJSJMMTHJBHU-UHFFFAOYSA-N
XLogP5.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-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-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one (CID 2888286) is 3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one is Cc1ccc(N2C(=O)c3ccccc3NC2c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is OAJJSJMMTHJBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N2O/c1-10-6-8-11(9-7-10)28-20(27-13-5-3-2-4-12(13)21(28)29)14-15(22)17(24)19(26)18(25)16(14)23/h2-9,20,27H,1H3.
What are the key properties of 3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one?
3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 404.34 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 2888286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).