[(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate

C17H20O4 — CID 163190353

IUPAC[(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H](C)CC[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C17H20O4/c1-4-11(2)16(18)20-12(3)9-10-15-13-7-5-6-8-14(13)17(19)21-15/h4-8,12,15H,9-10H2,1-3H3/b11-4-/t12-,15+/m1/s1
InChIKeyJSAGVPHDQLARCV-SHQKKAEOSA-N
MW288.34 g/mol
LogP3.58
Rot. Bonds5

About [(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate

[(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163190353) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID163190353
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H](C)CC[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C17H20O4/c1-4-11(2)16(18)20-12(3)9-10-15-13-7-5-6-8-14(13)17(19)21-15/h4-8,12,15H,9-10H2,1-3H3/b11-4-/t12-,15+/m1/s1
InChIKeyJSAGVPHDQLARCV-SHQKKAEOSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.58
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 [(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate (CID 163190353) is [(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H](C)CC[C@@H]1OC(=O)c2ccccc21.
What is the InChIKey of [(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is JSAGVPHDQLARCV-SHQKKAEOSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-11(2)16(18)20-12(3)9-10-15-13-7-5-6-8-14(13)17(19)21-15/h4-8,12,15H,9-10H2,1-3H3/b11-4-/t12-,15+/m1/s1.
What are the key properties of [(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate?
[(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 288.34 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butan-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163190353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).