2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one

C26H20F6N2O2 — CID 10074910

IUPAC2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one
SMILESCc1cc2nc(Cc3ccccc3)n(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(=O)c2cc1C
InChIInChI=1S/C26H20F6N2O2/c1-15-12-20-21(13-16(15)2)33-22(14-17-6-4-3-5-7-17)34(23(20)35)19-10-8-18(9-11-19)24(36,25(27,28)29)26(30,31)32/h3-13,36H,14H2,1-2H3
InChIKeyPDCNFNIILYOCNB-UHFFFAOYSA-N
MW506.45 g/mol
LogP5.91
Rot. Bonds4

About 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one

2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one (PubChem CID 10074910) has the molecular formula C26H20F6N2O2 and a molecular weight of 506.45 g/mol. Its IUPAC name is 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one.

Molecular Properties

Compound Name2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one
PubChem CID10074910
Molecular FormulaC26H20F6N2O2
Molecular Weight506.45 g/mol
Exact Mass506.14
IUPAC Name2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one
SMILESCc1cc2nc(Cc3ccccc3)n(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(=O)c2cc1C
InChIInChI=1S/C26H20F6N2O2/c1-15-12-20-21(13-16(15)2)33-22(14-17-6-4-3-5-7-17)34(23(20)35)19-10-8-18(9-11-19)24(36,25(27,28)29)26(30,31)32/h3-13,36H,14H2,1-2H3
InChIKeyPDCNFNIILYOCNB-UHFFFAOYSA-N
XLogP5.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(2-Butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]benzoic acid
CID 44459584
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
2-[4-[(2-Butyl-4-oxobenzo[g]quinazolin-3-yl)methyl]phenyl]benzoic acid
CID 44459856
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)phenyl]-6,7-dimethylquinazolin-4-one?
The IUPAC name of 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one (CID 10074910) is 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one.
What is the SMILES notation for 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one?
The canonical SMILES for 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one is Cc1cc2nc(Cc3ccccc3)n(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(=O)c2cc1C.
What is the InChIKey of 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one?
The InChIKey is PDCNFNIILYOCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O2/c1-15-12-20-21(13-16(15)2)33-22(14-17-6-4-3-5-7-17)34(23(20)35)19-10-8-18(9-11-19)24(36,25(27,28)29)26(30,31)32/h3-13,36H,14H2,1-2H3.
What are the key properties of 2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one?
2-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6,7-dimethylquinazolin-4-one has a molecular weight of 506.45 g/mol, XLogP of 5.91, 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)phenyl]-6,7-dimethylquinazolin-4-one is sourced from PubChem (CID 10074910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).