diethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate

C20H20O6 — CID 15154076

IUPACdiethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)c1ccc2ccccc2c1OC(C)=O
InChIInChI=1S/C20H20O6/c1-4-24-18(22)12-17(20(23)25-5-2)16-11-10-14-8-6-7-9-15(14)19(16)26-13(3)21/h6-12H,4-5H2,1-3H3/b17-12+
InChIKeyXWMHIIXPLCMKRK-SFQUDFHCSA-N
MW356.37 g/mol
LogP3.27
Rot. Bonds6

About diethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate

diethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate (PubChem CID 15154076) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is diethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate
PubChem CID15154076
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Namediethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)c1ccc2ccccc2c1OC(C)=O
InChIInChI=1S/C20H20O6/c1-4-24-18(22)12-17(20(23)25-5-2)16-11-10-14-8-6-7-9-15(14)19(16)26-13(3)21/h6-12H,4-5H2,1-3H3/b17-12+
InChIKeyXWMHIIXPLCMKRK-SFQUDFHCSA-N
XLogP3.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 1-acetyloxynaphthalene-2-carboxylate
CID 131865664
ethyl acetate;phenanthrene
CID 160726264
diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate
CID 101444600
ethyl 3-naphthalen-1-yloxybut-2-enoate
CID 66894506
ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate
CID 156786580
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076
diethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate
CID 177488887
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
diethyl (Z)-2-(4-formylphenyl)but-2-enedioate
CID 18348059
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267
ethyl 3,3-bis(1-methylindol-3-yl)prop-2-enoate
CID 102424290
(1-formylnaphthalen-2-yl) acetate
CID 2063426

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate (CID 15154076) is diethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate is CCOC(=O)/C=C(/C(=O)OCC)c1ccc2ccccc2c1OC(C)=O.
What is the InChIKey of diethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate?
The InChIKey is XWMHIIXPLCMKRK-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H20O6/c1-4-24-18(22)12-17(20(23)25-5-2)16-11-10-14-8-6-7-9-15(14)19(16)26-13(3)21/h6-12H,4-5H2,1-3H3/b17-12+.
What are the key properties of diethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate?
diethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate has a molecular weight of 356.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate is sourced from PubChem (CID 15154076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).