4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium

C28H24F5N2O+ — CID 153464574

IUPAC4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
SMILESCc1c(C)c(F)c2c(oc3cc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2nc[n+]1C
InChIInChI=1S/C28H24F5N2O/c1-14-15(2)24(30)23-19-9-7-17(29)11-21(19)36-26(23)22(14)25-18-8-6-16(10-20(18)34-13-35(25)5)12-27(3,4)28(31,32)33/h6-11,13H,12H2,1-5H3/q+1
InChIKeyPKCWLYGDYBVVAN-UHFFFAOYSA-N
MW499.50 g/mol
LogP7.65
Rot. Bonds3

About 4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium

4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium (PubChem CID 153464574) has the molecular formula C28H24F5N2O+ and a molecular weight of 499.50 g/mol. Its IUPAC name is 4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium.

Molecular Properties

Compound Name4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
PubChem CID153464574
Molecular FormulaC28H24F5N2O+
Molecular Weight499.50 g/mol
Exact Mass499.18
IUPAC Name4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
SMILESCc1c(C)c(F)c2c(oc3cc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2nc[n+]1C
InChIInChI=1S/C28H24F5N2O/c1-14-15(2)24(30)23-19-9-7-17(29)11-21(19)36-26(23)22(14)25-18-8-6-16(10-20(18)34-13-35(25)5)12-27(3,4)28(31,32)33/h6-11,13H,12H2,1-5H3/q+1
InChIKeyPKCWLYGDYBVVAN-UHFFFAOYSA-N
XLogP7.65
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium
CID 153464465
4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
CID 152818349
17-(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168733604
3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920884
5-(cyclopentylmethyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;6-(cyclopentylmethyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;8-(cyclopentylmethyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(cyclopentylmethyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
CID 158928398
4-(2,2-dimethylpropyl)-2-(7-fluorodibenzofuran-4-yl)pyridine
CID 170777206
4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123933002
7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile
CID 170251676
2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464413
7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500342
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene
CID 164723218

Frequently Asked Questions

What is the IUPAC name of 4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?
The IUPAC name of 4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium (CID 153464574) is 4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium.
What is the SMILES notation for 4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?
The canonical SMILES for 4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium is Cc1c(C)c(F)c2c(oc3cc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2nc[n+]1C.
What is the InChIKey of 4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?
The InChIKey is PKCWLYGDYBVVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N2O/c1-14-15(2)24(30)23-19-9-7-17(29)11-21(19)36-26(23)22(14)25-18-8-6-16(10-20(18)34-13-35(25)5)12-27(3,4)28(31,32)33/h6-11,13H,12H2,1-5H3/q+1.
What are the key properties of 4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?
4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium has a molecular weight of 499.50 g/mol, XLogP of 7.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium is sourced from PubChem (CID 153464574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).