2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one

C26H19F7N2O4 — CID 11757422

IUPAC2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one
SMILESCOc1cc2nc(Cc3ccc(F)cc3)n(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(=O)c2cc1OC
InChIInChI=1S/C26H19F7N2O4/c1-38-20-12-18-19(13-21(20)39-2)34-22(11-14-3-7-16(27)8-4-14)35(23(18)36)17-9-5-15(6-10-17)24(37,25(28,29)30)26(31,32)33/h3-10,12-13,37H,11H2,1-2H3
InChIKeyUWWJROVKRSKHSU-UHFFFAOYSA-N
MW556.43 g/mol
LogP5.45
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one

2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one (PubChem CID 11757422) has the molecular formula C26H19F7N2O4 and a molecular weight of 556.43 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one
PubChem CID11757422
Molecular FormulaC26H19F7N2O4
Molecular Weight556.43 g/mol
Exact Mass556.12
IUPAC Name2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one
SMILESCOc1cc2nc(Cc3ccc(F)cc3)n(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(=O)c2cc1OC
InChIInChI=1S/C26H19F7N2O4/c1-38-20-12-18-19(13-21(20)39-2)34-22(11-14-3-7-16(27)8-4-14)35(23(18)36)17-9-5-15(6-10-17)24(37,25(28,29)30)26(31,32)33/h3-10,12-13,37H,11H2,1-2H3
InChIKeyUWWJROVKRSKHSU-UHFFFAOYSA-N
XLogP5.45
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.43
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one (CID 11757422) is 2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one is COc1cc2nc(Cc3ccc(F)cc3)n(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(=O)c2cc1OC.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one?
The InChIKey is UWWJROVKRSKHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F7N2O4/c1-38-20-12-18-19(13-21(20)39-2)34-22(11-14-3-7-16(27)8-4-14)35(23(18)36)17-9-5-15(6-10-17)24(37,25(28,29)30)26(31,32)33/h3-10,12-13,37H,11H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one?
2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one has a molecular weight of 556.43 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethoxyquinazolin-4-one is sourced from PubChem (CID 11757422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).