2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one

C25H18F6N2O2 — CID 10051322

IUPAC2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one
SMILESCc1cc(-n2c(Cc3ccccc3)nc3ccccc3c2=O)ccc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H18F6N2O2/c1-15-13-17(11-12-19(15)23(35,24(26,27)28)25(29,30)31)33-21(14-16-7-3-2-4-8-16)32-20-10-6-5-9-18(20)22(33)34/h2-13,35H,14H2,1H3
InChIKeyXTARIAKSWQNUJN-UHFFFAOYSA-N
MW492.42 g/mol
LogP5.60
Rot. Bonds4

About 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one

2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one (PubChem CID 10051322) has the molecular formula C25H18F6N2O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one
PubChem CID10051322
Molecular FormulaC25H18F6N2O2
Molecular Weight492.42 g/mol
Exact Mass492.13
IUPAC Name2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one
SMILESCc1cc(-n2c(Cc3ccccc3)nc3ccccc3c2=O)ccc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H18F6N2O2/c1-15-13-17(11-12-19(15)23(35,24(26,27)28)25(29,30)31)33-21(14-16-7-3-2-4-8-16)32-20-10-6-5-9-18(20)22(33)34/h2-13,35H,14H2,1H3
InChIKeyXTARIAKSWQNUJN-UHFFFAOYSA-N
XLogP5.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one with MolForge

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Related Compounds

3-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 5765355
2-[4-[(2-Butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]benzoic acid
CID 44459634
2-[4-[(2-Butyl-7-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]benzoic acid
CID 44459780
5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 56959274
5-[7-(5-butyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 68349502
5-[7-(5-ethyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 76314539
5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-5-propyl-4H-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid
CID 76332661
4-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoic acid
CID 919994
5-[7-[(5R)-5-(3,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 76314540
5-[3-(4-fluorophenyl)-7-[(5R)-5-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 76325443
5-[3-(4-fluorophenyl)-7-[(5S)-5-methyl-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 76336263
5-[3-(4-fluorophenyl)-7-[(5S)-5-(4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 76336264

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one?
The IUPAC name of 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one (CID 10051322) is 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one.
What is the SMILES notation for 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one?
The canonical SMILES for 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one is Cc1cc(-n2c(Cc3ccccc3)nc3ccccc3c2=O)ccc1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one?
The InChIKey is XTARIAKSWQNUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N2O2/c1-15-13-17(11-12-19(15)23(35,24(26,27)28)25(29,30)31)33-21(14-16-7-3-2-4-8-16)32-20-10-6-5-9-18(20)22(33)34/h2-13,35H,14H2,1H3.
What are the key properties of 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one?
2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one has a molecular weight of 492.42 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]quinazolin-4-one is sourced from PubChem (CID 10051322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).