diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate

C17H16O6 — CID 54676824

IUPACdiethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C=C(O)C(=O)c2ccccc21
InChIInChI=1S/C17H16O6/c1-3-22-16(20)14(17(21)23-4-2)12-9-13(18)15(19)11-8-6-5-7-10(11)12/h5-9,18H,3-4H2,1-2H3
InChIKeyNOYJQYUJKVGDGF-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.20
Rot. Bonds4

About diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate

diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate (PubChem CID 54676824) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate
PubChem CID54676824
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Namediethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C=C(O)C(=O)c2ccccc21
InChIInChI=1S/C17H16O6/c1-3-22-16(20)14(17(21)23-4-2)12-9-13(18)15(19)11-8-6-5-7-10(11)12/h5-9,18H,3-4H2,1-2H3
InChIKeyNOYJQYUJKVGDGF-UHFFFAOYSA-N
XLogP2.20
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-(10-oxophenanthren-9-ylidene)butanoate
CID 10447867
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
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diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 5254678
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate
CID 71425400
ethyl 2-(9,10-dioxoanthracen-1-yl)oxyacetate
CID 11289858
ethyl 1,3-dioxoisoindol-2-ium-2-carboxylate
CID 173276853
diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate
CID 139078132
ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate
CID 170944084
ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 102164376
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488
ethyl 2-phenyliminobutanoate
CID 158237119

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate?
The IUPAC name of diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate (CID 54676824) is diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate.
What is the SMILES notation for diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate?
The canonical SMILES for diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C1C=C(O)C(=O)c2ccccc21.
What is the InChIKey of diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate?
The InChIKey is NOYJQYUJKVGDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-3-22-16(20)14(17(21)23-4-2)12-9-13(18)15(19)11-8-6-5-7-10(11)12/h5-9,18H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate?
diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate has a molecular weight of 316.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-hydroxy-4-oxonaphthalen-1-ylidene)propanedioate is sourced from PubChem (CID 54676824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).