2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one

C24H22ClFN2O — CID 23968799

IUPAC2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one
SMILESCC(C)(C)c1ccc(C2Nc3ccccc3C(=O)N2c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C24H22ClFN2O/c1-24(2,3)16-10-8-15(9-11-16)22-27-21-7-5-4-6-18(21)23(29)28(22)17-12-13-20(26)19(25)14-17/h4-14,22,27H,1-3H3
InChIKeyRUEXYGKMVRUAJR-UHFFFAOYSA-N
MW408.90 g/mol
LogP6.55
Rot. Bonds2

About 2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one

2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 23968799) has the molecular formula C24H22ClFN2O and a molecular weight of 408.90 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID23968799
Molecular FormulaC24H22ClFN2O
Molecular Weight408.90 g/mol
Exact Mass408.14
IUPAC Name2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one
SMILESCC(C)(C)c1ccc(C2Nc3ccccc3C(=O)N2c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C24H22ClFN2O/c1-24(2,3)16-10-8-15(9-11-16)22-27-21-7-5-4-6-18(21)23(29)28(22)17-12-13-20(26)19(25)14-17/h4-14,22,27H,1-3H3
InChIKeyRUEXYGKMVRUAJR-UHFFFAOYSA-N
XLogP6.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.90
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-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 2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one (CID 23968799) is 2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one is CC(C)(C)c1ccc(C2Nc3ccccc3C(=O)N2c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is RUEXYGKMVRUAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O/c1-24(2,3)16-10-8-15(9-11-16)22-27-21-7-5-4-6-18(21)23(29)28(22)17-12-13-20(26)19(25)14-17/h4-14,22,27H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 408.90 g/mol, XLogP of 6.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 23968799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).