2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one

C18H19ClN2O — CID 102290898

IUPAC2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one
SMILESCC(C)(C)C1Nc2c(Cl)cccc2C(=O)N1c1ccccc1
InChIInChI=1S/C18H19ClN2O/c1-18(2,3)17-20-15-13(10-7-11-14(15)19)16(22)21(17)12-8-5-4-6-9-12/h4-11,17,20H,1-3H3
InChIKeyQGKFLBHPRINDRO-UHFFFAOYSA-N
MW314.82 g/mol
LogP4.78
Rot. Bonds1

About 2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one

2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one (PubChem CID 102290898) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one
PubChem CID102290898
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one
SMILESCC(C)(C)C1Nc2c(Cl)cccc2C(=O)N1c1ccccc1
InChIInChI=1S/C18H19ClN2O/c1-18(2,3)17-20-15-13(10-7-11-14(15)19)16(22)21(17)12-8-5-4-6-9-12/h4-11,17,20H,1-3H3
InChIKeyQGKFLBHPRINDRO-UHFFFAOYSA-N
XLogP4.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one (CID 102290898) is 2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one is CC(C)(C)C1Nc2c(Cl)cccc2C(=O)N1c1ccccc1.
What is the InChIKey of 2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one?
The InChIKey is QGKFLBHPRINDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-18(2,3)17-20-15-13(10-7-11-14(15)19)16(22)21(17)12-8-5-4-6-9-12/h4-11,17,20H,1-3H3.
What are the key properties of 2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one?
2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one has a molecular weight of 314.82 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-chloro-3-phenyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 102290898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).