[4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate

C24H19NO7 — CID 46089057

IUPAC[4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(-c2nc3ccc(-c4ccc5c(c4)OCO5)cc3o2)cc(OC)c1OC(C)=O
InChIInChI=1S/C24H19NO7/c1-13(26)31-23-21(27-2)10-16(11-22(23)28-3)24-25-17-6-4-14(8-19(17)32-24)15-5-7-18-20(9-15)30-12-29-18/h4-11H,12H2,1-3H3
InChIKeyVXYOEHFLNPXDTJ-UHFFFAOYSA-N
MW433.42 g/mol
LogP4.83
Rot. Bonds5

About [4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate

[4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate (PubChem CID 46089057) has the molecular formula C24H19NO7 and a molecular weight of 433.42 g/mol. Its IUPAC name is [4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate
PubChem CID46089057
Molecular FormulaC24H19NO7
Molecular Weight433.42 g/mol
Exact Mass433.12
IUPAC Name[4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(-c2nc3ccc(-c4ccc5c(c4)OCO5)cc3o2)cc(OC)c1OC(C)=O
InChIInChI=1S/C24H19NO7/c1-13(26)31-23-21(27-2)10-16(11-22(23)28-3)24-25-17-6-4-14(8-19(17)32-24)15-5-7-18-20(9-15)30-12-29-18/h4-11H,12H2,1-3H3
InChIKeyVXYOEHFLNPXDTJ-UHFFFAOYSA-N
XLogP4.83
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate (CID 46089057) is [4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate is COc1cc(-c2nc3ccc(-c4ccc5c(c4)OCO5)cc3o2)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is VXYOEHFLNPXDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO7/c1-13(26)31-23-21(27-2)10-16(11-22(23)28-3)24-25-17-6-4-14(8-19(17)32-24)15-5-7-18-20(9-15)30-12-29-18/h4-11H,12H2,1-3H3.
What are the key properties of [4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate?
[4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 433.42 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 46089057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).