methyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate

C25H20N2O5 — CID 10836274

IUPACmethyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate
SMILESCOC(=O)C(Oc1cc(OCc2ccc3ocnc3c2)ccc1C#N)c1ccccc1C
InChIInChI=1S/C25H20N2O5/c1-16-5-3-4-6-20(16)24(25(28)29-2)32-23-12-19(9-8-18(23)13-26)30-14-17-7-10-22-21(11-17)27-15-31-22/h3-12,15,24H,14H2,1-2H3
InChIKeyJMVWHNWHKFAQLB-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.88
Rot. Bonds7

About methyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate

methyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate (PubChem CID 10836274) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate
PubChem CID10836274
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Namemethyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate
SMILESCOC(=O)C(Oc1cc(OCc2ccc3ocnc3c2)ccc1C#N)c1ccccc1C
InChIInChI=1S/C25H20N2O5/c1-16-5-3-4-6-20(16)24(25(28)29-2)32-23-12-19(9-8-18(23)13-26)30-14-17-7-10-22-21(11-17)27-15-31-22/h3-12,15,24H,14H2,1-2H3
InChIKeyJMVWHNWHKFAQLB-UHFFFAOYSA-N
XLogP4.88
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate?
The IUPAC name of methyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate (CID 10836274) is methyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate.
What is the SMILES notation for methyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate?
The canonical SMILES for methyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate is COC(=O)C(Oc1cc(OCc2ccc3ocnc3c2)ccc1C#N)c1ccccc1C.
What is the InChIKey of methyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate?
The InChIKey is JMVWHNWHKFAQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-16-5-3-4-6-20(16)24(25(28)29-2)32-23-12-19(9-8-18(23)13-26)30-14-17-7-10-22-21(11-17)27-15-31-22/h3-12,15,24H,14H2,1-2H3.
What are the key properties of methyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate?
methyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate has a molecular weight of 428.44 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1,3-benzoxazol-5-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetate is sourced from PubChem (CID 10836274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).