6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine

C28H29NO2 — CID 59573087

IUPAC6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)Oc1c(oc3ccc(C)cc13)N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C28H29NO2/c1-16-9-11-23-21(12-16)26-27(31-23)29(22-10-8-17(2)13-24(22)30-26)25-18(3)14-20(15-19(25)4)28(5,6)7/h8-15H,1-7H3
InChIKeyNEJTWNOZTZIRBT-UHFFFAOYSA-N
MW411.55 g/mol
LogP8.54
Rot. Bonds1

About 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine

6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine (PubChem CID 59573087) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine.

Molecular Properties

Compound Name6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine
PubChem CID59573087
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)Oc1c(oc3ccc(C)cc13)N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C28H29NO2/c1-16-9-11-23-21(12-16)26-27(31-23)29(22-10-8-17(2)13-24(22)30-26)25-18(3)14-20(15-19(25)4)28(5,6)7/h8-15H,1-7H3
InChIKeyNEJTWNOZTZIRBT-UHFFFAOYSA-N
XLogP8.54
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine with MolForge

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Related Compounds

6-(5-methyl-3,4-dihydro-2H-chromen-8-yl)-[1]benzofuro[2,3-b][1]benzazepine
CID 59572230
5-(4-Tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one
CID 59572265
2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene
CID 59572275
9-(4-Tert-butyl-2,6-dimethylphenyl)-3,6-dimethylfuro[3,4-b][1,4]benzoxazine
CID 59572292
2,9-dimethyl-6-(2,4,6-trimethylphenyl)-11H-[1]benzofuro[2,3-b]quinoline
CID 59572312
10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethyl-5H-furo[2,3-b][4,1]benzoxazepine
CID 59572326
6-(2-Methoxyphenyl)-2-methyl-[1]benzofuro[3,2-b][1,4]benzoxazine
CID 59572372
9-(4-Methyl-5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzoxazine
CID 59572375
2,9-Dimethyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-b][1,4]benzoxazine
CID 59572379
6-(3,4-dihydro-2H-chromen-8-yl)-2,9-dimethyl-11,12-dihydro-[1]benzofuro[2,3-b][1]benzazepine
CID 59572396
9-(3,4-dihydro-2H-chromen-8-yl)-2-methylfuro[3,2-b][1,4]benzoxazine
CID 59572399
2-Methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzoxazine
CID 59572400

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine?
The IUPAC name of 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine (CID 59573087) is 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine.
What is the SMILES notation for 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine?
The canonical SMILES for 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine is Cc1ccc2c(c1)Oc1c(oc3ccc(C)cc13)N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine?
The InChIKey is NEJTWNOZTZIRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2/c1-16-9-11-23-21(12-16)26-27(31-23)29(22-10-8-17(2)13-24(22)30-26)25-18(3)14-20(15-19(25)4)28(5,6)7/h8-15H,1-7H3.
What are the key properties of 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine?
6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine has a molecular weight of 411.55 g/mol, XLogP of 8.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzoxazine is sourced from PubChem (CID 59573087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).