[2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate

C26H25NO6 — CID 46089045

IUPAC[2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate
SMILESCOc1cc(-c2nc3ccc(-c4cc(C)c(OC)c(C)c4)cc3o2)cc(OC)c1OC(C)=O
InChIInChI=1S/C26H25NO6/c1-14-9-18(10-15(2)24(14)31-6)17-7-8-20-21(11-17)33-26(27-20)19-12-22(29-4)25(32-16(3)28)23(13-19)30-5/h7-13H,1-6H3
InChIKeyDLOXPCIBUBNUDD-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.73
Rot. Bonds6

About [2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate

[2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate (PubChem CID 46089045) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate
PubChem CID46089045
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name[2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate
SMILESCOc1cc(-c2nc3ccc(-c4cc(C)c(OC)c(C)c4)cc3o2)cc(OC)c1OC(C)=O
InChIInChI=1S/C26H25NO6/c1-14-9-18(10-15(2)24(14)31-6)17-7-8-20-21(11-17)33-26(27-20)19-12-22(29-4)25(32-16(3)28)23(13-19)30-5/h7-13H,1-6H3
InChIKeyDLOXPCIBUBNUDD-UHFFFAOYSA-N
XLogP5.73
TPSA80.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate (CID 46089045) is [2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate is COc1cc(-c2nc3ccc(-c4cc(C)c(OC)c(C)c4)cc3o2)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate?
The InChIKey is DLOXPCIBUBNUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-14-9-18(10-15(2)24(14)31-6)17-7-8-20-21(11-17)33-26(27-20)19-12-22(29-4)25(32-16(3)28)23(13-19)30-5/h7-13H,1-6H3.
What are the key properties of [2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate?
[2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate has a molecular weight of 447.49 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate is sourced from PubChem (CID 46089045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).