(3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione

C21H20O5 — CID 54768999

IUPAC(3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
SMILESC=CCOc1ccc2oc(C)c(/C(C)=C3/C(=O)OC(=O)C3=C(C)C)c2c1
InChIInChI=1S/C21H20O5/c1-6-9-24-14-7-8-16-15(10-14)18(13(5)25-16)12(4)19-17(11(2)3)20(22)26-21(19)23/h6-8,10H,1,9H2,2-5H3/b19-12+
InChIKeyJGOXOUFIHIIJIW-XDHOZWIPSA-N
MW352.39 g/mol
LogP4.50
Rot. Bonds4

About (3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione

(3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione (PubChem CID 54768999) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
PubChem CID54768999
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
SMILESC=CCOc1ccc2oc(C)c(/C(C)=C3/C(=O)OC(=O)C3=C(C)C)c2c1
InChIInChI=1S/C21H20O5/c1-6-9-24-14-7-8-16-15(10-14)18(13(5)25-16)12(4)19-17(11(2)3)20(22)26-21(19)23/h6-8,10H,1,9H2,2-5H3/b19-12+
InChIKeyJGOXOUFIHIIJIW-XDHOZWIPSA-N
XLogP4.50
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-7-prop-2-enoxyxanthen-9-one
CID 163066969
propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate
CID 800834
methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2892053
methyl 2-(4-fluorophenyl)-5-prop-2-enoxy-1-benzofuran-3-carboxylate
CID 68719193
5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 988870
methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate
CID 91990815
ethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 651493
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380500
5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 979577
5-[(3-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163379683
5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 178129111

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The IUPAC name of (3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione (CID 54768999) is (3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione.
What is the SMILES notation for (3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The canonical SMILES for (3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione is C=CCOc1ccc2oc(C)c(/C(C)=C3/C(=O)OC(=O)C3=C(C)C)c2c1.
What is the InChIKey of (3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The InChIKey is JGOXOUFIHIIJIW-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H20O5/c1-6-9-24-14-7-8-16-15(10-14)18(13(5)25-16)12(4)19-17(11(2)3)20(22)26-21(19)23/h6-8,10H,1,9H2,2-5H3/b19-12+.
What are the key properties of (3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
(3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione has a molecular weight of 352.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione is sourced from PubChem (CID 54768999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).