ditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate

C36H44N4O9 — CID 118585982

IUPACditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate
SMILESCC(C)(C)OC(=O)C(CCn1nnc2ccccc2c1=O)(CC(=O)c1noc2cc(OCCC3CCOCC3)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C36H44N4O9/c1-34(2,3)47-32(43)36(33(44)48-35(4,5)6,16-17-40-31(42)25-9-7-8-10-27(25)37-39-40)22-28(41)30-26-12-11-24(21-29(26)49-38-30)46-20-15-23-13-18-45-19-14-23/h7-12,21,23H,13-20,22H2,1-6H3
InChIKeyXTTBGGATIKWYPU-UHFFFAOYSA-N
MW676.77 g/mol
LogP5.46
Rot. Bonds12

About ditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate

ditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate (PubChem CID 118585982) has the molecular formula C36H44N4O9 and a molecular weight of 676.77 g/mol. Its IUPAC name is ditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate
PubChem CID118585982
Molecular FormulaC36H44N4O9
Molecular Weight676.77 g/mol
Exact Mass676.31
IUPAC Nameditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate
SMILESCC(C)(C)OC(=O)C(CCn1nnc2ccccc2c1=O)(CC(=O)c1noc2cc(OCCC3CCOCC3)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C36H44N4O9/c1-34(2,3)47-32(43)36(33(44)48-35(4,5)6,16-17-40-31(42)25-9-7-8-10-27(25)37-39-40)22-28(41)30-26-12-11-24(21-29(26)49-38-30)46-20-15-23-13-18-45-19-14-23/h7-12,21,23H,13-20,22H2,1-6H3
InChIKeyXTTBGGATIKWYPU-UHFFFAOYSA-N
XLogP5.46
TPSA161.94 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate?
The IUPAC name of ditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate (CID 118585982) is ditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate is CC(C)(C)OC(=O)C(CCn1nnc2ccccc2c1=O)(CC(=O)c1noc2cc(OCCC3CCOCC3)ccc12)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate?
The InChIKey is XTTBGGATIKWYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O9/c1-34(2,3)47-32(43)36(33(44)48-35(4,5)6,16-17-40-31(42)25-9-7-8-10-27(25)37-39-40)22-28(41)30-26-12-11-24(21-29(26)49-38-30)46-20-15-23-13-18-45-19-14-23/h7-12,21,23H,13-20,22H2,1-6H3.
What are the key properties of ditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate?
ditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate has a molecular weight of 676.77 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioate is sourced from PubChem (CID 118585982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).