2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one

C18H17ClN2O2 — CID 168551501

IUPAC2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one
SMILESCC(C)(C)c1cc(Cl)c(O)c(-c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C18H17ClN2O2/c1-18(2,3)10-8-12(15(22)13(19)9-10)16-20-14-7-5-4-6-11(14)17(23)21-16/h4-9,22H,1-3H3,(H,20,21,23)
InChIKeyXFICJIVVVRCDRC-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.25
Rot. Bonds1

About 2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one

2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one (PubChem CID 168551501) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one
PubChem CID168551501
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one
SMILESCC(C)(C)c1cc(Cl)c(O)c(-c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C18H17ClN2O2/c1-18(2,3)10-8-12(15(22)13(19)9-10)16-20-14-7-5-4-6-11(14)17(23)21-16/h4-9,22H,1-3H3,(H,20,21,23)
InChIKeyXFICJIVVVRCDRC-UHFFFAOYSA-N
XLogP4.25
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dibromo-2-hydroxyphenyl)-3H-quinazolin-4-one
CID 135579414
2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3H-quinazolin-4-one
CID 135452683
2-(4-tert-butylphenyl)-3H-quinazolin-4-one
CID 135443955
2-(2-hydroxy-5-methoxy-3-methylphenyl)-3H-quinazolin-4-one
CID 168551472
2-(2-chloro-4-phenylphenyl)-3H-quinazolin-4-one
CID 168551801
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(3-chloro-2-fluorophenyl)-3H-quinazolin-4-one
CID 168511648
2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
CID 168552884
2-(5-ethyl-2-hydroxy-3-methoxyphenyl)-3H-quinazolin-4-one
CID 168551469
2-[5-chloro-2-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 168550858
2-(3,5-dichlorophenyl)-3H-quinazolin-4-one
CID 168550718
2-naphthalen-1-yl-3H-quinazolin-4-one
CID 135437423

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one (CID 168551501) is 2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one is CC(C)(C)c1cc(Cl)c(O)c(-c2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of 2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one?
The InChIKey is XFICJIVVVRCDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-18(2,3)10-8-12(15(22)13(19)9-10)16-20-14-7-5-4-6-11(14)17(23)21-16/h4-9,22H,1-3H3,(H,20,21,23).
What are the key properties of 2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one?
2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one has a molecular weight of 328.80 g/mol, XLogP of 4.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 168551501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).