(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate

C17H15NO3 — CID 9141415

IUPAC(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate
SMILESCc1cccc(COC(=O)COc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H15NO3/c1-13-3-2-4-15(9-13)11-21-17(19)12-20-16-7-5-14(10-18)6-8-16/h2-9H,11-12H2,1H3
InChIKeyIIJNUTDXNWKHAY-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.99
Rot. Bonds5

About (3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate

(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate (PubChem CID 9141415) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate
PubChem CID9141415
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate
SMILESCc1cccc(COC(=O)COc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H15NO3/c1-13-3-2-4-15(9-13)11-21-17(19)12-20-16-7-5-14(10-18)6-8-16/h2-9H,11-12H2,1H3
InChIKeyIIJNUTDXNWKHAY-UHFFFAOYSA-N
XLogP2.99
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315
(3-cyanophenyl)methyl 2-(4-fluorophenoxy)acetate
CID 41383660
(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate
CID 9140499
(3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate
CID 7855036
(3-fluoro-4-methoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 7843015
(4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate
CID 7997786
(4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 7843363
(3-methylphenyl)methyl 3-cyanopropanoate
CID 94254861
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140911
(3-methylphenyl)methyl 2-[(2-phenoxyacetyl)amino]acetate
CID 42979993
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate?
The IUPAC name of (3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate (CID 9141415) is (3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for (3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate?
The canonical SMILES for (3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate is Cc1cccc(COC(=O)COc2ccc(C#N)cc2)c1.
What is the InChIKey of (3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate?
The InChIKey is IIJNUTDXNWKHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-13-3-2-4-15(9-13)11-21-17(19)12-20-16-7-5-14(10-18)6-8-16/h2-9H,11-12H2,1H3.
What are the key properties of (3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate?
(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate has a molecular weight of 281.31 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 9141415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).