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

C17H20O4 — CID 72766262

IUPAC1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C=C1OC(=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
InChIKeyJZZIVNUYKVAAGC-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.36
Rot. Bonds4

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

1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl 2-methylbut-2-enoate (PubChem CID 72766262) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl 2-methylbut-2-enoate.

Molecular Properties

Compound Name1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl 2-methylbut-2-enoate
PubChem CID72766262
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C=C1OC(=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
InChIKeyJZZIVNUYKVAAGC-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl 2-methylbut-2-enoate?
The IUPAC name of 1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl 2-methylbut-2-enoate (CID 72766262) is 1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl 2-methylbut-2-enoate.
What is the SMILES notation for 1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl 2-methylbut-2-enoate?
The canonical SMILES for 1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl 2-methylbut-2-enoate is CC=C(C)C(=O)OC(C=C1OC(=O)C2=C1CCC=C2)CC.
What is the InChIKey of 1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl 2-methylbut-2-enoate?
The InChIKey is JZZIVNUYKVAAGC-UHFFFAOYSA-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.
What are the key properties of 1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl 2-methylbut-2-enoate?
1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl 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 1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl 2-methylbut-2-enoate is sourced from PubChem (CID 72766262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).