methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate

C26H25NO4 — CID 10549771

IUPACmethyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate
SMILESCOC(=O)C(Oc1cc(OCc2c(C)cccc2C)ccc1C#N)c1ccccc1C
InChIInChI=1S/C26H25NO4/c1-17-8-5-6-11-22(17)25(26(28)29-4)31-24-14-21(13-12-20(24)15-27)30-16-23-18(2)9-7-10-19(23)3/h5-14,25H,16H2,1-4H3
InChIKeyQYCZVHRLLAGDBR-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.36
Rot. Bonds7

About methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate

methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate (PubChem CID 10549771) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate
PubChem CID10549771
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Namemethyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate
SMILESCOC(=O)C(Oc1cc(OCc2c(C)cccc2C)ccc1C#N)c1ccccc1C
InChIInChI=1S/C26H25NO4/c1-17-8-5-6-11-22(17)25(26(28)29-4)31-24-14-21(13-12-20(24)15-27)30-16-23-18(2)9-7-10-19(23)3/h5-14,25H,16H2,1-4H3
InChIKeyQYCZVHRLLAGDBR-UHFFFAOYSA-N
XLogP5.36
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate?
The IUPAC name of methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate (CID 10549771) is methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate.
What is the SMILES notation for methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate?
The canonical SMILES for methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate is COC(=O)C(Oc1cc(OCc2c(C)cccc2C)ccc1C#N)c1ccccc1C.
What is the InChIKey of methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate?
The InChIKey is QYCZVHRLLAGDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-17-8-5-6-11-22(17)25(26(28)29-4)31-24-14-21(13-12-20(24)15-27)30-16-23-18(2)9-7-10-19(23)3/h5-14,25H,16H2,1-4H3.
What are the key properties of methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate?
methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate has a molecular weight of 415.49 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate is sourced from PubChem (CID 10549771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).