2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one

C17H10F6N2O2 — CID 168552135

IUPAC2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H10F6N2O2/c1-27-12-7-8(16(18,19)20)6-10(17(21,22)23)13(12)14-24-11-5-3-2-4-9(11)15(26)25-14/h2-7H,1H3,(H,24,25,26)
InChIKeyLCFGNMSBVMKLBY-UHFFFAOYSA-N
MW388.27 g/mol
LogP4.64
Rot. Bonds2

About 2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one

2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one (PubChem CID 168552135) has the molecular formula C17H10F6N2O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one
PubChem CID168552135
Molecular FormulaC17H10F6N2O2
Molecular Weight388.27 g/mol
Exact Mass388.06
IUPAC Name2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H10F6N2O2/c1-27-12-7-8(16(18,19)20)6-10(17(21,22)23)13(12)14-24-11-5-3-2-4-9(11)15(26)25-14/h2-7H,1H3,(H,24,25,26)
InChIKeyLCFGNMSBVMKLBY-UHFFFAOYSA-N
XLogP4.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135597700
2-(2,6-difluoro-4-methoxyphenyl)-3H-quinazolin-4-one
CID 168550827
2-(2-bromo-6-fluoro-3-methoxyphenyl)-3H-quinazolin-4-one
CID 168551002
2-[2-fluoro-6-methoxy-4-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 168555718
2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 168552940
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-[5-chloro-2-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 168550858
8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135513721
2-(2-hydroxy-5-methoxy-4-methylphenyl)-3H-quinazolin-4-one
CID 168551471
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-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 168552892

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one (CID 168552135) is 2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The InChIKey is LCFGNMSBVMKLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2O2/c1-27-12-7-8(16(18,19)20)6-10(17(21,22)23)13(12)14-24-11-5-3-2-4-9(11)15(26)25-14/h2-7H,1H3,(H,24,25,26).
What are the key properties of 2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one has a molecular weight of 388.27 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168552135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).