9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine

C22H27NO3 — CID 57337410

IUPAC9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine
SMILESCOc1ccc(C2COc3c(ccc4c3CN(C(C)(C)C)CO4)C2)cc1
InChIInChI=1S/C22H27NO3/c1-22(2,3)23-12-19-20(26-14-23)10-7-16-11-17(13-25-21(16)19)15-5-8-18(24-4)9-6-15/h5-10,17H,11-14H2,1-4H3
InChIKeyXGWMPDDQADJYFJ-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.36
Rot. Bonds2

About 9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine

9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine (PubChem CID 57337410) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine.

Molecular Properties

Compound Name9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine
PubChem CID57337410
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine
SMILESCOc1ccc(C2COc3c(ccc4c3CN(C(C)(C)C)CO4)C2)cc1
InChIInChI=1S/C22H27NO3/c1-22(2,3)23-12-19-20(26-14-23)10-7-16-11-17(13-25-21(16)19)15-5-8-18(24-4)9-6-15/h5-10,17H,11-14H2,1-4H3
InChIKeyXGWMPDDQADJYFJ-UHFFFAOYSA-N
XLogP4.36
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine?
The IUPAC name of 9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine (CID 57337410) is 9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine.
What is the SMILES notation for 9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine?
The canonical SMILES for 9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine is COc1ccc(C2COc3c(ccc4c3CN(C(C)(C)C)CO4)C2)cc1.
What is the InChIKey of 9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine?
The InChIKey is XGWMPDDQADJYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(2,3)23-12-19-20(26-14-23)10-7-16-11-17(13-25-21(16)19)15-5-8-18(24-4)9-6-15/h5-10,17H,11-14H2,1-4H3.
What are the key properties of 9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine?
9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine has a molecular weight of 353.46 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-3-(4-methoxyphenyl)-3,4,8,10-tetrahydro-2H-pyrano[2,3-f][1,3]benzoxazine is sourced from PubChem (CID 57337410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).