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

C26H27NO3 — CID 59572869

IUPAC16-(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
SMILESCc1ccc2oc3c(c2c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc(C)oc1O3
InChIInChI=1S/C26H27NO3/c1-14-8-9-21-19(10-14)23-25(29-21)30-24-20(13-17(4)28-24)27(23)22-15(2)11-18(12-16(22)3)26(5,6)7/h8-13H,1-7H3
InChIKeyXPNFFAXLBOBEIH-UHFFFAOYSA-N
MW401.51 g/mol
LogP8.13
Rot. Bonds1

About 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

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 (PubChem CID 59572869) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-(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
PubChem CID59572869
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name16-(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
SMILESCc1ccc2oc3c(c2c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc(C)oc1O3
InChIInChI=1S/C26H27NO3/c1-14-8-9-21-19(10-14)23-25(29-21)30-24-20(13-17(4)28-24)27(23)22-15(2)11-18(12-16(22)3)26(5,6)7/h8-13H,1-7H3
InChIKeyXPNFFAXLBOBEIH-UHFFFAOYSA-N
XLogP8.13
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

1-(2-Benzyl-5-methyl-1-benzofuran-3-yl)piperidine
CID 101852832
1,3,3-Trimethylspiro[indole-2,2'-pyrano[2,3-b][1]benzofuran]
CID 19083807
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
8-(2,4,6-Trimethylphenyl)-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
CID 59572356
11-(4-Tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine
CID 59572360
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2oc3c(c2c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc(C)oc1O3.
What is the InChIKey of 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?
The InChIKey is XPNFFAXLBOBEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-14-8-9-21-19(10-14)23-25(29-21)30-24-20(13-17(4)28-24)27(23)22-15(2)11-18(12-16(22)3)26(5,6)7/h8-13H,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 401.51 g/mol, XLogP of 8.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59572869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).