11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine

C27H27NO2 — CID 59572360

IUPAC11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2ccccc2Oc2oc3c(C)cccc3c21
InChIInChI=1S/C27H27NO2/c1-16-10-9-11-20-24-26(30-25(16)20)29-22-13-8-7-12-21(22)28(24)23-17(2)14-19(15-18(23)3)27(4,5)6/h7-15H,1-6H3
InChIKeyKFVGDFFOLRELDT-UHFFFAOYSA-N
MW397.52 g/mol
LogP8.23
Rot. Bonds1

About 11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine

11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine (PubChem CID 59572360) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine.

Molecular Properties

Compound Name11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine
PubChem CID59572360
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2ccccc2Oc2oc3c(C)cccc3c21
InChIInChI=1S/C27H27NO2/c1-16-10-9-11-20-24-26(30-25(16)20)29-22-13-8-7-12-21(22)28(24)23-17(2)14-19(15-18(23)3)27(4,5)6/h7-15H,1-6H3
InChIKeyKFVGDFFOLRELDT-UHFFFAOYSA-N
XLogP8.23
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

16-(2,4,6-Trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene
CID 59572341
11-(4-Tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine
CID 59572431
4-(4-Tert-butyl-2,6-dimethylphenyl)-3-methylfuro[2,3-b][1,4]benzoxazine
CID 59572438
16-(4-Tert-butyl-2,6-dimethylphenyl)-6,13-dimethyl-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene
CID 59572446
11-(2,4,6-Trimethylphenyl)-[1]benzofuro[2,3-b][1,4]benzoxazine
CID 59572451
4-(4-Tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][1,4]benzoxazine
CID 59572507
4-(2,4,6-Trimethylphenyl)furo[2,3-b][1,4]benzoxazine
CID 59572648
11-(4-Tert-butyl-2,6-dimethylphenyl)-3,8-dimethyl-[1]benzofuro[2,3-b][1,4]benzoxazine
CID 59572694
11-(4-Tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzofuro[2,3-b][1,4]benzoxazine
CID 59572716
8-(4-Tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
CID 59572821
11-(4-Tert-butyl-2,6-dimethylphenyl)-3,7-dimethyl-[1]benzofuro[2,3-b][1,4]benzoxazine
CID 59572823
16-(4-Tert-butyl-2,6-dimethylphenyl)-4,13-dimethyl-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,11(15),13-hexaene
CID 59572869

Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine?
The IUPAC name of 11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine (CID 59572360) is 11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine.
What is the SMILES notation for 11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine?
The canonical SMILES for 11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine is Cc1cc(C(C)(C)C)cc(C)c1N1c2ccccc2Oc2oc3c(C)cccc3c21.
What is the InChIKey of 11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine?
The InChIKey is KFVGDFFOLRELDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-16-10-9-11-20-24-26(30-25(16)20)29-22-13-8-7-12-21(22)28(24)23-17(2)14-19(15-18(23)3)27(4,5)6/h7-15H,1-6H3.
What are the key properties of 11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine?
11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine has a molecular weight of 397.52 g/mol, XLogP of 8.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine is sourced from PubChem (CID 59572360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).