(3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium

C18H28NO+ — CID 20783552

IUPAC(3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium
SMILESCC/C=[N+]1/COc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/C18H28NO/c1-8-9-19-12-20-16-14(18(5,6)7)10-13(11-15(16)19)17(2,3)4/h9-11H,8,12H2,1-7H3/q+1/b19-9-
InChIKeyGDFKNMHXAMPILX-OCKHKDLRSA-N
MW274.43 g/mol
LogP4.76
Rot. Bonds1

About (3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium

(3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium (PubChem CID 20783552) has the molecular formula C18H28NO+ and a molecular weight of 274.43 g/mol. Its IUPAC name is (3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name(3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium
PubChem CID20783552
Molecular FormulaC18H28NO+
Molecular Weight274.43 g/mol
Exact Mass274.22
IUPAC Name(3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium
SMILESCC/C=[N+]1/COc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/C18H28NO/c1-8-9-19-12-20-16-14(18(5,6)7)10-13(11-15(16)19)17(2,3)4/h9-11H,8,12H2,1-7H3/q+1/b19-9-
InChIKeyGDFKNMHXAMPILX-OCKHKDLRSA-N
XLogP4.76
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tert_butyl_A(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium
CID 148596926
5,7-ditert-butyl-2,3-dihydro-1-benzofuran-3-amine
CID 43512484
1,3,7,9-tetratert-butyl-11-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 126590693
6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine
CID 15937139
(4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol
CID 79014331
(1R,2S)-2-ethyl-1-(2,4,6-tritert-butylphenyl)phosphirane
CID 164685833
6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one
CID 43536433
6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane]
CID 101459612
(1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene
CID 139138644
octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 162248631
1,2,3,5-tetratert-butylbenzene
CID 18679123
1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine
CID 139108173

Frequently Asked Questions

What is the IUPAC name of (3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium?
The IUPAC name of (3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium (CID 20783552) is (3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium.
What is the SMILES notation for (3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium?
The canonical SMILES for (3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium is CC/C=[N+]1/COc2c1cc(C(C)(C)C)cc2C(C)(C)C.
What is the InChIKey of (3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium?
The InChIKey is GDFKNMHXAMPILX-OCKHKDLRSA-N. The full InChI is InChI=1S/C18H28NO/c1-8-9-19-12-20-16-14(18(5,6)7)10-13(11-15(16)19)17(2,3)4/h9-11H,8,12H2,1-7H3/q+1/b19-9-.
What are the key properties of (3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium?
(3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium has a molecular weight of 274.43 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium is sourced from PubChem (CID 20783552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).