methyl 4-(2,3-dicyanophenoxy)benzoate

C16H10N2O3 — CID 902671

IUPACmethyl 4-(2,3-dicyanophenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2cccc(C#N)c2C#N)cc1
InChIInChI=1S/C16H10N2O3/c1-20-16(19)11-5-7-13(8-6-11)21-15-4-2-3-12(9-17)14(15)10-18/h2-8H,1H3
InChIKeyTWTJGQZPLDGIGK-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.01
Rot. Bonds3

About methyl 4-(2,3-dicyanophenoxy)benzoate

methyl 4-(2,3-dicyanophenoxy)benzoate (PubChem CID 902671) has the molecular formula C16H10N2O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is methyl 4-(2,3-dicyanophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dicyanophenoxy)benzoate
PubChem CID902671
Molecular FormulaC16H10N2O3
Molecular Weight278.27 g/mol
Exact Mass278.07
IUPAC Namemethyl 4-(2,3-dicyanophenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2cccc(C#N)c2C#N)cc1
InChIInChI=1S/C16H10N2O3/c1-20-16(19)11-5-7-13(8-6-11)21-15-4-2-3-12(9-17)14(15)10-18/h2-8H,1H3
InChIKeyTWTJGQZPLDGIGK-UHFFFAOYSA-N
XLogP3.01
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
CID 167528549
3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19895074
2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile
CID 155642413
3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667741
methyl 4-(4-bromo-2-cyanophenoxy)benzoate
CID 114895239
3-[4-(2-hydroxyethoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 141490730
[4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate
CID 70429042
3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile
CID 68696975
3-[2-(2,3-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19922197
methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate
CID 8961330
methyl 4-(2-tert-butylphenoxy)benzoate
CID 91084435
4-(2-amino-3-cyanophenoxy)benzamide
CID 104717169

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dicyanophenoxy)benzoate?
The IUPAC name of methyl 4-(2,3-dicyanophenoxy)benzoate (CID 902671) is methyl 4-(2,3-dicyanophenoxy)benzoate.
What is the SMILES notation for methyl 4-(2,3-dicyanophenoxy)benzoate?
The canonical SMILES for methyl 4-(2,3-dicyanophenoxy)benzoate is COC(=O)c1ccc(Oc2cccc(C#N)c2C#N)cc1.
What is the InChIKey of methyl 4-(2,3-dicyanophenoxy)benzoate?
The InChIKey is TWTJGQZPLDGIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3/c1-20-16(19)11-5-7-13(8-6-11)21-15-4-2-3-12(9-17)14(15)10-18/h2-8H,1H3.
What are the key properties of methyl 4-(2,3-dicyanophenoxy)benzoate?
methyl 4-(2,3-dicyanophenoxy)benzoate has a molecular weight of 278.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dicyanophenoxy)benzoate is sourced from PubChem (CID 902671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).