11-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine

C27H27NO2 — CID 59572431

IUPAC11-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine
SMILESCc1ccc2c3c(oc2c1)Oc1ccccc1N3c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C27H27NO2/c1-16-11-12-20-23(13-16)30-26-25(20)28(21-9-7-8-10-22(21)29-26)24-17(2)14-19(15-18(24)3)27(4,5)6/h7-15H,1-6H3
InChIKeyIFSLEASBUKAIDC-UHFFFAOYSA-N
MW397.52 g/mol
LogP8.23
Rot. Bonds1

About 11-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine

11-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine (PubChem CID 59572431) 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)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine.

Molecular Properties

Compound Name11-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine
PubChem CID59572431
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name11-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine
SMILESCc1ccc2c3c(oc2c1)Oc1ccccc1N3c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C27H27NO2/c1-16-11-12-20-23(13-16)30-26-25(20)28(21-9-7-8-10-22(21)29-26)24-17(2)14-19(15-18(24)3)27(4,5)6/h7-15H,1-6H3
InChIKeyIFSLEASBUKAIDC-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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Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine?
The IUPAC name of 11-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine (CID 59572431) is 11-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine.
What is the SMILES notation for 11-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine?
The canonical SMILES for 11-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine is Cc1ccc2c3c(oc2c1)Oc1ccccc1N3c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 11-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine?
The InChIKey is IFSLEASBUKAIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-16-11-12-20-23(13-16)30-26-25(20)28(21-9-7-8-10-22(21)29-26)24-17(2)14-19(15-18(24)3)27(4,5)6/h7-15H,1-6H3.
What are the key properties of 11-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine?
11-(4-tert-butyl-2,6-dimethylphenyl)-8-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)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine is sourced from PubChem (CID 59572431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).