methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate

C17H13NO5 — CID 8961330

IUPACmethyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)COc2ccccc2C#N)cc1
InChIInChI=1S/C17H13NO5/c1-21-17(20)12-6-8-14(9-7-12)23-16(19)11-22-15-5-3-2-4-13(15)10-18/h2-9H,11H2,1H3
InChIKeyMRWZBYKZMUWOTM-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.33
Rot. Bonds5

About methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate

methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate (PubChem CID 8961330) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate
PubChem CID8961330
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Namemethyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)COc2ccccc2C#N)cc1
InChIInChI=1S/C17H13NO5/c1-21-17(20)12-6-8-14(9-7-12)23-16(19)11-22-15-5-3-2-4-13(15)10-18/h2-9H,11H2,1H3
InChIKeyMRWZBYKZMUWOTM-UHFFFAOYSA-N
XLogP2.33
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 2-(2-cyanophenoxy)acetate
CID 4810644
(4-benzamidophenyl) 2-(2-cyanophenoxy)acetate
CID 8917446
methyl 4-[2-(4-benzoylphenoxy)acetyl]oxybenzoate
CID 8001541
methyl 4-(2-naphthalen-2-yloxyacetyl)oxybenzoate
CID 7956911
methyl 4-[2-(3-acetylphenoxy)acetyl]oxybenzoate
CID 2677908
(2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate
CID 8915413
methyl 3-[[2-(2-cyanophenoxy)acetyl]amino]-4-methylbenzoate
CID 7382502
(2-cyanophenyl) 2-(2-fluorophenoxy)acetate
CID 7934993
2-(2-cyanophenoxy)-N-hydroxy-N-methylacetamide
CID 20669597
methyl 4-(2,3-dicyanophenoxy)benzoate
CID 902671
methyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7761368
[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9274874

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate?
The IUPAC name of methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate (CID 8961330) is methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate.
What is the SMILES notation for methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate?
The canonical SMILES for methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate is COC(=O)c1ccc(OC(=O)COc2ccccc2C#N)cc1.
What is the InChIKey of methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate?
The InChIKey is MRWZBYKZMUWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-21-17(20)12-6-8-14(9-7-12)23-16(19)11-22-15-5-3-2-4-13(15)10-18/h2-9H,11H2,1H3.
What are the key properties of methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate?
methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate has a molecular weight of 311.29 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 8961330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).