(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate

C19H17NO5 — CID 43024517

IUPAC(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
SMILESCOc1ccc(C(C)=O)cc1CC(=O)Oc1ccc(C#N)cc1OC
InChIInChI=1S/C19H17NO5/c1-12(21)14-5-7-16(23-2)15(9-14)10-19(22)25-17-6-4-13(11-20)8-18(17)24-3/h4-9H,10H2,1-3H3
InChIKeyCLBZOQLCZNVEMY-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.93
Rot. Bonds6

About (4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate

(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate (PubChem CID 43024517) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
PubChem CID43024517
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
SMILESCOc1ccc(C(C)=O)cc1CC(=O)Oc1ccc(C#N)cc1OC
InChIInChI=1S/C19H17NO5/c1-12(21)14-5-7-16(23-2)15(9-14)10-19(22)25-17-6-4-13(11-20)8-18(17)24-3/h4-9H,10H2,1-3H3
InChIKeyCLBZOQLCZNVEMY-UHFFFAOYSA-N
XLogP2.93
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.93
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-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate
CID 8868983
(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
CID 26891903
3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile
CID 4808187
4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile
CID 24696704
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate
CID 7454549
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7983612
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
(5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium
CID 2776749
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate (CID 43024517) is (4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate is COc1ccc(C(C)=O)cc1CC(=O)Oc1ccc(C#N)cc1OC.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate?
The InChIKey is CLBZOQLCZNVEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-12(21)14-5-7-16(23-2)15(9-14)10-19(22)25-17-6-4-13(11-20)8-18(17)24-3/h4-9H,10H2,1-3H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate?
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate has a molecular weight of 339.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate is sourced from PubChem (CID 43024517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).