(4-cyano-2-methoxyphenyl) 2-phenoxyacetate

C16H13NO4 — CID 2715586

IUPAC(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
SMILESCOc1cc(C#N)ccc1OC(=O)COc1ccccc1
InChIInChI=1S/C16H13NO4/c1-19-15-9-12(10-17)7-8-14(15)21-16(18)11-20-13-5-3-2-4-6-13/h2-9H,11H2,1H3
InChIKeyDXVAUMMKODYECC-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.55
Rot. Bonds5

About (4-cyano-2-methoxyphenyl) 2-phenoxyacetate

(4-cyano-2-methoxyphenyl) 2-phenoxyacetate (PubChem CID 2715586) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2-phenoxyacetate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
PubChem CID2715586
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
SMILESCOc1cc(C#N)ccc1OC(=O)COc1ccccc1
InChIInChI=1S/C16H13NO4/c1-19-15-9-12(10-17)7-8-14(15)21-16(18)11-20-13-5-3-2-4-6-13/h2-9H,11H2,1H3
InChIKeyDXVAUMMKODYECC-UHFFFAOYSA-N
XLogP2.55
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate
CID 8868983
(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate
CID 8800134
(2-methoxy-4-prop-2-enylphenyl) 2-phenoxyacetate
CID 137496757
2-(4-cyano-2-methoxyphenoxy)-N-methyl-N-phenylacetamide
CID 2492423
(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
CID 26891903
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764
(2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate
CID 8928410
(4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16560789
(2-methoxyphenyl) 2-(4-bromophenoxy)acetate
CID 78777315
3-methoxy-4-(2-oxopentoxy)benzonitrile
CID 62042091
2-(4-cyano-2-methoxyphenoxy)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028682

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2-phenoxyacetate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2-phenoxyacetate (CID 2715586) is (4-cyano-2-methoxyphenyl) 2-phenoxyacetate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2-phenoxyacetate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2-phenoxyacetate is COc1cc(C#N)ccc1OC(=O)COc1ccccc1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2-phenoxyacetate?
The InChIKey is DXVAUMMKODYECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-19-15-9-12(10-17)7-8-14(15)21-16(18)11-20-13-5-3-2-4-6-13/h2-9H,11H2,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2-phenoxyacetate?
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate has a molecular weight of 283.28 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2-phenoxyacetate is sourced from PubChem (CID 2715586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).