diethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate

C16H16O7 — CID 175093207

IUPACdiethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=CC1OC(=O)c2c(O)cccc21)C(=O)OCC
InChIInChI=1S/C16H16O7/c1-3-21-14(18)10(15(19)22-4-2)8-12-9-6-5-7-11(17)13(9)16(20)23-12/h5-8,12,17H,3-4H2,1-2H3
InChIKeyHBAJXDRHKMDDNM-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.66
Rot. Bonds5

About diethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate

diethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate (PubChem CID 175093207) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is diethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate
PubChem CID175093207
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Namediethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=CC1OC(=O)c2c(O)cccc21)C(=O)OCC
InChIInChI=1S/C16H16O7/c1-3-21-14(18)10(15(19)22-4-2)8-12-9-6-5-7-11(17)13(9)16(20)23-12/h5-8,12,17H,3-4H2,1-2H3
InChIKeyHBAJXDRHKMDDNM-UHFFFAOYSA-N
XLogP1.66
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}

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Related Compounds

3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one
CID 141245869
3-ethoxy-7-methyl-3H-2-benzofuran-1-one
CID 15187790
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate
CID 69184056
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
[3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate
CID 23314250
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
ethyl 2-(2-aminophenyl)but-2-enoate
CID 165178823
ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate
CID 18370505
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate (CID 175093207) is diethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate is CCOC(=O)C(=CC1OC(=O)c2c(O)cccc21)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate?
The InChIKey is HBAJXDRHKMDDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-3-21-14(18)10(15(19)22-4-2)8-12-9-6-5-7-11(17)13(9)16(20)23-12/h5-8,12,17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate?
diethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate has a molecular weight of 320.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)methylidene]propanedioate is sourced from PubChem (CID 175093207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).