[(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate

C17H20O4 — CID 162959141

IUPAC[(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H](/C=C1\OC(=O)C2=C1CCC=C2)CC
InChIInChI=1S/C17H20O4/c1-4-11(3)16(18)20-12(5-2)10-15-13-8-6-7-9-14(13)17(19)21-15/h4,7,9-10,12H,5-6,8H2,1-3H3/b11-4-,15-10-/t12-/m1/s1
InChIKeyJZZIVNUYKVAAGC-IMAGOUCASA-N
MW288.34 g/mol
LogP3.36
Rot. Bonds4

About [(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate

[(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162959141) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID162959141
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H](/C=C1\OC(=O)C2=C1CCC=C2)CC
InChIInChI=1S/C17H20O4/c1-4-11(3)16(18)20-12(5-2)10-15-13-8-6-7-9-14(13)17(19)21-15/h4,7,9-10,12H,5-6,8H2,1-3H3/b11-4-,15-10-/t12-/m1/s1
InChIKeyJZZIVNUYKVAAGC-IMAGOUCASA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

Ligustilide
CID 5319022
3-N-Butyl-4,5-Dihydrophthalide
CID 173843
(E)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one
CID 5877292
[(4S,6Z,9E,11E)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5-dihydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 132489971
Methyl (7E)-7-(2E)-2-buten-1-ylidene-1,7-dihydro-1-oxocyclopenta(c)pyran-4-carboxylate
CID 5281541
Npc161706
CID 11241196
3-N-butyl-4,5-dihydrophthalide, (S)-
CID 3085257
3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one
CID 529865
:3n-Valeryl-4,5-dihydrophthalide
CID 91704075
Angeloylsenkyunolide F
CID 131752734
(Z)-3-Pentylidene-4,5-dihydroisobenzofuran-1(3H)-one
CID 91719442
12-Methyl-2,11-dioxatricyclo[7.4.0.03,7]trideca-1(9),7,12-trien-10-one
CID 44431111

Frequently Asked Questions

What is the IUPAC name of [(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate (CID 162959141) is [(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H](/C=C1\OC(=O)C2=C1CCC=C2)CC.
What is the InChIKey of [(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is JZZIVNUYKVAAGC-IMAGOUCASA-N. The full InChI is InChI=1S/C17H20O4/c1-4-11(3)16(18)20-12(5-2)10-15-13-8-6-7-9-14(13)17(19)21-15/h4,7,9-10,12H,5-6,8H2,1-3H3/b11-4-,15-10-/t12-/m1/s1.
What are the key properties of [(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate?
[(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 288.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162959141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).