[(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate

C19H16O4 — CID 101454513

IUPAC[(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate
SMILESO=CC[C@@H](COC(=O)c1ccccc1)c1cc2ccccc2o1
InChIInChI=1S/C19H16O4/c20-11-10-16(13-22-19(21)14-6-2-1-3-7-14)18-12-15-8-4-5-9-17(15)23-18/h1-9,11-12,16H,10,13H2/t16-/m0/s1
InChIKeyVUJDNDOIPJQMEM-INIZCTEOSA-N
MW308.33 g/mol
LogP3.96
Rot. Bonds6

About [(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate

[(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate (PubChem CID 101454513) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is [(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate
PubChem CID101454513
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name[(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate
SMILESO=CC[C@@H](COC(=O)c1ccccc1)c1cc2ccccc2o1
InChIInChI=1S/C19H16O4/c20-11-10-16(13-22-19(21)14-6-2-1-3-7-14)18-12-15-8-4-5-9-17(15)23-18/h1-9,11-12,16H,10,13H2/t16-/m0/s1
InChIKeyVUJDNDOIPJQMEM-INIZCTEOSA-N
XLogP3.96
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
2-benzamidoethyl 1-benzofuran-2-carboxylate
CID 569920
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23995291
3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate
CID 19189384
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
5-oxopentyl benzoate
CID 569875
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
4-(1-benzofuran-2-yl)-1-phenyl-5-triphenylsilylpentan-1-one
CID 162410813

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate?
The IUPAC name of [(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate (CID 101454513) is [(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate.
What is the SMILES notation for [(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate?
The canonical SMILES for [(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate is O=CC[C@@H](COC(=O)c1ccccc1)c1cc2ccccc2o1.
What is the InChIKey of [(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate?
The InChIKey is VUJDNDOIPJQMEM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16O4/c20-11-10-16(13-22-19(21)14-6-2-1-3-7-14)18-12-15-8-4-5-9-17(15)23-18/h1-9,11-12,16H,10,13H2/t16-/m0/s1.
What are the key properties of [(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate?
[(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate has a molecular weight of 308.33 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1-benzofuran-2-yl)-4-oxobutyl] benzoate is sourced from PubChem (CID 101454513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).