2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate

C21H17NO5 — CID 175157119

IUPAC2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate
SMILESCCOCCOC(=O)Cc1c(C#N)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H17NO5/c1-2-26-9-10-27-18(23)11-17-13(12-22)7-8-16-19(17)21(25)15-6-4-3-5-14(15)20(16)24/h3-8H,2,9-11H2,1H3
InChIKeyKNAREQGBQMKLNM-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.46
Rot. Bonds6

About 2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate

2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate (PubChem CID 175157119) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate.

Molecular Properties

Compound Name2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate
PubChem CID175157119
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate
SMILESCCOCCOC(=O)Cc1c(C#N)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H17NO5/c1-2-26-9-10-27-18(23)11-17-13(12-22)7-8-16-19(17)21(25)15-6-4-3-5-14(15)20(16)24/h3-8H,2,9-11H2,1H3
InChIKeyKNAREQGBQMKLNM-UHFFFAOYSA-N
XLogP2.46
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55354845
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate
CID 134614206
ethyl 2-(6-cyano-2-ethyl-3-iodophenyl)acetate
CID 134614208
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
CID 134654415
2-cyano-9,10-dioxoanthracene-1-sulfonic acid
CID 154160339
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
CID 134654938
ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate
CID 134614695
ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
CID 134614494
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate?
The IUPAC name of 2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate (CID 175157119) is 2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate.
What is the SMILES notation for 2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate?
The canonical SMILES for 2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate is CCOCCOC(=O)Cc1c(C#N)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate?
The InChIKey is KNAREQGBQMKLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-2-26-9-10-27-18(23)11-17-13(12-22)7-8-16-19(17)21(25)15-6-4-3-5-14(15)20(16)24/h3-8H,2,9-11H2,1H3.
What are the key properties of 2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate?
2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate has a molecular weight of 363.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-(2-cyano-9,10-dioxoanthracen-1-yl)acetate is sourced from PubChem (CID 175157119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).