2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene

C22H25NO3 — CID 59572739

IUPAC2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
SMILESCc1cc2c(o1)N(c1c(C)cc(C(C)(C)C)cc1C)c1oc(C)cc1O2
InChIInChI=1S/C22H25NO3/c1-12-8-16(22(5,6)7)9-13(2)19(12)23-20-17(10-14(3)24-20)26-18-11-15(4)25-21(18)23/h8-11H,1-7H3
InChIKeyLKVFEPXPOIHFCQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP6.98
Rot. Bonds1

About 2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene

2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene (PubChem CID 59572739) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene.

Molecular Properties

Compound Name2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
PubChem CID59572739
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
SMILESCc1cc2c(o1)N(c1c(C)cc(C(C)(C)C)cc1C)c1oc(C)cc1O2
InChIInChI=1S/C22H25NO3/c1-12-8-16(22(5,6)7)9-13(2)19(12)23-20-17(10-14(3)24-20)26-18-11-15(4)25-21(18)23/h8-11H,1-7H3
InChIKeyLKVFEPXPOIHFCQ-UHFFFAOYSA-N
XLogP6.98
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
The IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene (CID 59572739) is 2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene.
What is the SMILES notation for 2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
The canonical SMILES for 2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene is Cc1cc2c(o1)N(c1c(C)cc(C(C)(C)C)cc1C)c1oc(C)cc1O2.
What is the InChIKey of 2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
The InChIKey is LKVFEPXPOIHFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-12-8-16(22(5,6)7)9-13(2)19(12)23-20-17(10-14(3)24-20)26-18-11-15(4)25-21(18)23/h8-11H,1-7H3.
What are the key properties of 2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene has a molecular weight of 351.45 g/mol, XLogP of 6.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene is sourced from PubChem (CID 59572739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).