ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate

C15H14O5 — CID 170944084

IUPACethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate
SMILESCCOC(=O)C(C)OC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14O5/c1-3-19-15(18)9(2)20-13-8-12(16)10-6-4-5-7-11(10)14(13)17/h4-9H,3H2,1-2H3
InChIKeyPOHKSVOYIUHBRJ-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.92
Rot. Bonds4

About ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate

ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate (PubChem CID 170944084) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate.

Molecular Properties

Compound Nameethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate
PubChem CID170944084
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Nameethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate
SMILESCCOC(=O)C(C)OC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14O5/c1-3-19-15(18)9(2)20-13-8-12(16)10-6-4-5-7-11(10)14(13)17/h4-9H,3H2,1-2H3
InChIKeyPOHKSVOYIUHBRJ-UHFFFAOYSA-N
XLogP1.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate?
The IUPAC name of ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate (CID 170944084) is ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate.
What is the SMILES notation for ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate?
The canonical SMILES for ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate is CCOC(=O)C(C)OC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate?
The InChIKey is POHKSVOYIUHBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5/c1-3-19-15(18)9(2)20-13-8-12(16)10-6-4-5-7-11(10)14(13)17/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate?
ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate has a molecular weight of 274.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate is sourced from PubChem (CID 170944084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).