2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate

C20H20O6 — CID 21237084

IUPAC2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate
SMILESCOCCOC(=O)/C(=C\c1c(OC(C)=O)ccc2ccccc12)C(C)=O
InChIInChI=1S/C20H20O6/c1-13(21)17(20(23)25-11-10-24-3)12-18-16-7-5-4-6-15(16)8-9-19(18)26-14(2)22/h4-9,12H,10-11H2,1-3H3/b17-12-
InChIKeyURZVCWJYMNWJLA-ATVHPVEESA-N
MW356.37 g/mol
LogP2.93
Rot. Bonds7

About 2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate

2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate (PubChem CID 21237084) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate
PubChem CID21237084
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate
SMILESCOCCOC(=O)/C(=C\c1c(OC(C)=O)ccc2ccccc12)C(C)=O
InChIInChI=1S/C20H20O6/c1-13(21)17(20(23)25-11-10-24-3)12-18-16-7-5-4-6-15(16)8-9-19(18)26-14(2)22/h4-9,12H,10-11H2,1-3H3/b17-12-
InChIKeyURZVCWJYMNWJLA-ATVHPVEESA-N
XLogP2.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate?
The IUPAC name of 2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate (CID 21237084) is 2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for 2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate is COCCOC(=O)/C(=C\c1c(OC(C)=O)ccc2ccccc12)C(C)=O.
What is the InChIKey of 2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate?
The InChIKey is URZVCWJYMNWJLA-ATVHPVEESA-N. The full InChI is InChI=1S/C20H20O6/c1-13(21)17(20(23)25-11-10-24-3)12-18-16-7-5-4-6-15(16)8-9-19(18)26-14(2)22/h4-9,12H,10-11H2,1-3H3/b17-12-.
What are the key properties of 2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate?
2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate has a molecular weight of 356.37 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 21237084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).