2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one

C15H8BrF3N2O3 — CID 168552884

IUPAC2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(OC(F)(F)F)cc(Br)c2O)nc2ccccc12
InChIInChI=1S/C15H8BrF3N2O3/c16-10-6-7(24-15(17,18)19)5-9(12(10)22)13-20-11-4-2-1-3-8(11)14(23)21-13/h1-6,22H,(H,20,21,23)
InChIKeyMMSQXAYVHCGPKE-UHFFFAOYSA-N
MW401.14 g/mol
LogP3.96
Rot. Bonds2

About 2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one

2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one (PubChem CID 168552884) has the molecular formula C15H8BrF3N2O3 and a molecular weight of 401.14 g/mol. Its IUPAC name is 2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
PubChem CID168552884
Molecular FormulaC15H8BrF3N2O3
Molecular Weight401.14 g/mol
Exact Mass399.97
IUPAC Name2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(OC(F)(F)F)cc(Br)c2O)nc2ccccc12
InChIInChI=1S/C15H8BrF3N2O3/c16-10-6-7(24-15(17,18)19)5-9(12(10)22)13-20-11-4-2-1-3-8(11)14(23)21-13/h1-6,22H,(H,20,21,23)
InChIKeyMMSQXAYVHCGPKE-UHFFFAOYSA-N
XLogP3.96
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.14
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dibromo-2-hydroxyphenyl)-3H-quinazolin-4-one
CID 135579414
2-(2-hydroxy-5-methoxy-3-methylphenyl)-3H-quinazolin-4-one
CID 168551472
2-[4-fluoro-2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
CID 168552407
2-[2-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135597700
2-(5-ethyl-2-hydroxy-3-methoxyphenyl)-3H-quinazolin-4-one
CID 168551469
2-(2-bromo-5-fluorophenyl)-3H-quinazolin-4-one
CID 168550701
2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-3H-quinazolin-4-one
CID 168551501
2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one
CID 168553277
2-[3,6-difluoro-2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
CID 168552915
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(2-hydroxy-5-methoxy-4-methylphenyl)-3H-quinazolin-4-one
CID 168551471
2-[3,4-dichloro-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
CID 168552724

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one (CID 168552884) is 2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one is O=c1[nH]c(-c2cc(OC(F)(F)F)cc(Br)c2O)nc2ccccc12.
What is the InChIKey of 2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one?
The InChIKey is MMSQXAYVHCGPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF3N2O3/c16-10-6-7(24-15(17,18)19)5-9(12(10)22)13-20-11-4-2-1-3-8(11)14(23)21-13/h1-6,22H,(H,20,21,23).
What are the key properties of 2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one?
2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one has a molecular weight of 401.14 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168552884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).