6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one

C22H12F6N2O2 — CID 71598541

IUPAC6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ccccc3C(F)(F)F)cc12
InChIInChI=1S/C22H12F6N2O2/c23-12-7-17(24)15(18(25)8-12)10-30-11-29-21(31)14-9-13(5-6-19(14)30)32-20-4-2-1-3-16(20)22(26,27)28/h1-9,11H,10H2
InChIKeySELQSCGULJIZPA-UHFFFAOYSA-N
MW450.34 g/mol
LogP5.67
Rot. Bonds4

About 6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one

6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (PubChem CID 71598541) has the molecular formula C22H12F6N2O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is 6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
PubChem CID71598541
Molecular FormulaC22H12F6N2O2
Molecular Weight450.34 g/mol
Exact Mass450.08
IUPAC Name6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ccccc3C(F)(F)F)cc12
InChIInChI=1S/C22H12F6N2O2/c23-12-7-17(24)15(18(25)8-12)10-30-11-29-21(31)14-9-13(5-6-19(14)30)32-20-4-2-1-3-16(20)22(26,27)28/h1-9,11H,10H2
InChIKeySELQSCGULJIZPA-UHFFFAOYSA-N
XLogP5.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (CID 71598541) is 6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ccccc3C(F)(F)F)cc12.
What is the InChIKey of 6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The InChIKey is SELQSCGULJIZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N2O2/c23-12-7-17(24)15(18(25)8-12)10-30-11-29-21(31)14-9-13(5-6-19(14)30)32-20-4-2-1-3-16(20)22(26,27)28/h1-9,11H,10H2.
What are the key properties of 6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one has a molecular weight of 450.34 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 71598541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).