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

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

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

Launch Full Analysis

Related Compounds

methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate
CID 10549771
2-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid
CID 10738157
2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate
CID 23294849
3-(1,3-benzoxazol-5-yloxymethyl)benzoic acid
CID 117098204
ethyl 2-(2-cyano-5-phenylmethoxyphenoxy)acetate
CID 54227701
2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-chlorophenyl]-2-(2-cyanophenoxy)acetic acid
CID 54046255
methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate
CID 167779864
2-(2-cyano-5-phenylmethoxyphenoxy)acetic acid
CID 70080910
methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate
CID 125477072
2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid
CID 67697409
methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate
CID 131724973
4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile
CID 106792150

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).