(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate

C24H21NO5 — CID 8800134

IUPAC(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate
SMILESCCOc1cc(C#N)ccc1OC(=O)COc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H21NO5/c1-2-27-23-14-19(15-25)8-13-22(23)30-24(26)17-29-21-11-9-20(10-12-21)28-16-18-6-4-3-5-7-18/h3-14H,2,16-17H2,1H3
InChIKeyVCJBSZWECGKKHS-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.52
Rot. Bonds9

About (4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate

(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate (PubChem CID 8800134) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate
PubChem CID8800134
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate
SMILESCCOc1cc(C#N)ccc1OC(=O)COc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H21NO5/c1-2-27-23-14-19(15-25)8-13-22(23)30-24(26)17-29-21-11-9-20(10-12-21)28-16-18-6-4-3-5-7-18/h3-14H,2,16-17H2,1H3
InChIKeyVCJBSZWECGKKHS-UHFFFAOYSA-N
XLogP4.52
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.52
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

benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586
3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
CID 174551287
(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 8799792
N,N-dibenzyl-2-(4-cyano-2-ethoxyphenoxy)acetamide
CID 7993362
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
CID 8799991
(4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 8800017
(2-ethoxyphenyl) 2-(4-phenylphenoxy)acetate
CID 19179210
(4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate
CID 8800013
(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8799809
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate (CID 8800134) is (4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate is CCOc1cc(C#N)ccc1OC(=O)COc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate?
The InChIKey is VCJBSZWECGKKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-2-27-23-14-19(15-25)8-13-22(23)30-24(26)17-29-21-11-9-20(10-12-21)28-16-18-6-4-3-5-7-18/h3-14H,2,16-17H2,1H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate?
(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate has a molecular weight of 403.43 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate is sourced from PubChem (CID 8800134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).