6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole

C33H34F3N2O+ — CID 156665384

IUPAC6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
SMILESCc1c(-c2cc(-c3ccc4nc(CC(C)(C)C(F)(F)F)oc4c3)cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C33H34F3N2O/c1-20-23-10-8-9-11-24(23)26(31(2,3)4)18-25(20)28-16-22(14-15-38(28)7)21-12-13-27-29(17-21)39-30(37-27)19-32(5,6)33(34,35)36/h8-18H,19H2,1-7H3/q+1
InChIKeyDNGOZBISMGEVNQ-UHFFFAOYSA-N
MW531.64 g/mol
LogP8.88
Rot. Bonds4

About 6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole

6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole (PubChem CID 156665384) has the molecular formula C33H34F3N2O+ and a molecular weight of 531.64 g/mol. Its IUPAC name is 6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
PubChem CID156665384
Molecular FormulaC33H34F3N2O+
Molecular Weight531.64 g/mol
Exact Mass531.26
IUPAC Name6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
SMILESCc1c(-c2cc(-c3ccc4nc(CC(C)(C)C(F)(F)F)oc4c3)cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C33H34F3N2O/c1-20-23-10-8-9-11-24(23)26(31(2,3)4)18-25(20)28-16-22(14-15-38(28)7)21-12-13-27-29(17-21)39-30(37-27)19-32(5,6)33(34,35)36/h8-18H,19H2,1-7H3/q+1
InChIKeyDNGOZBISMGEVNQ-UHFFFAOYSA-N
XLogP8.88
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 58.88
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

1-(4-(4-Methylphenyl)-5-phenyl-1,3-oxazol-2-yl)isoquinoline
CID 272358
2-[Methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid
CID 70692256
2-[4-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid
CID 70692257
6-Methyl-2-pyridin-2-yl-benzooxazole
CID 646454
2-(4-Methylquinolin-6-yl)-1,3-benzoxazole
CID 2421435
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzooxazol-6-yl)-ethyl]-amine
CID 10499020
(2-Benzooxazol-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10641613
2-(4-((4-Benzylpiperidin-1-yl)methyl)phenyl)benzo[d]oxazole (6b)
CID 126961645
2-(2-fluorobenzyl)-N-methyl-N-[1-(2-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24790318
2-(2-fluorobenzyl)-N-methyl-N-(3-pyridinylmethyl)-1,3-benzoxazole-6-carboxamide
CID 24791770
(S)-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)(5-(pyridin-2-yl)oxazol-2-yl)methanone
CID 52950980
(R)-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)(5-(pyridin-2-yl)oxazol-2-yl)methanone
CID 52952068

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
The IUPAC name of 6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole (CID 156665384) is 6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole.
What is the SMILES notation for 6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
The canonical SMILES for 6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole is Cc1c(-c2cc(-c3ccc4nc(CC(C)(C)C(F)(F)F)oc4c3)cc[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
The InChIKey is DNGOZBISMGEVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N2O/c1-20-23-10-8-9-11-24(23)26(31(2,3)4)18-25(20)28-16-22(14-15-38(28)7)21-12-13-27-29(17-21)39-30(37-27)19-32(5,6)33(34,35)36/h8-18H,19H2,1-7H3/q+1.
What are the key properties of 6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole has a molecular weight of 531.64 g/mol, XLogP of 8.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole is sourced from PubChem (CID 156665384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).