methyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate

C21H22O3 — CID 23248861

IUPACmethyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate
SMILESCCCCC1O/C(=C(/C(=O)OC)c2ccccc2)c2ccccc21
InChIInChI=1S/C21H22O3/c1-3-4-14-18-16-12-8-9-13-17(16)20(24-18)19(21(22)23-2)15-10-6-5-7-11-15/h5-13,18H,3-4,14H2,1-2H3/b20-19+
InChIKeyAQZITSAJRZPDGJ-FMQUCBEESA-N
MW322.40 g/mol
LogP4.99
Rot. Bonds5

About methyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate

methyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate (PubChem CID 23248861) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate
PubChem CID23248861
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Namemethyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate
SMILESCCCCC1O/C(=C(/C(=O)OC)c2ccccc2)c2ccccc21
InChIInChI=1S/C21H22O3/c1-3-4-14-18-16-12-8-9-13-17(16)20(24-18)19(21(22)23-2)15-10-6-5-7-11-15/h5-13,18H,3-4,14H2,1-2H3/b20-19+
InChIKeyAQZITSAJRZPDGJ-FMQUCBEESA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,3-dibutyl-1H-isochromene-4-carboxylate
CID 23248860
sodium;3-butyl-3H-2-benzofuran-1-one;chloride
CID 158720726
methyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-2-phenylacetate
CID 23248857
3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 175560182
3-butyl-3H-2-benzofuran-1-imine
CID 102261398
1-butyl-3-oxo-N'-phenyl-1H-2-benzofuran-5-carbohydrazide
CID 164897112
3-(3-hydroxypropyl)-3H-2-benzofuran-1-one
CID 15224510
2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one
CID 161321565
methyl benzoate;pentane
CID 142510193
3-butyl-7-hydroxy-3H-2-benzofuran-1-one
CID 10679779
methyl (E)-2-phenyloct-2-enoate
CID 13480316
methyl (Z)-2-phenyloct-2-enoate
CID 13480315

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate?
The IUPAC name of methyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate (CID 23248861) is methyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate.
What is the SMILES notation for methyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate?
The canonical SMILES for methyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate is CCCCC1O/C(=C(/C(=O)OC)c2ccccc2)c2ccccc21.
What is the InChIKey of methyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate?
The InChIKey is AQZITSAJRZPDGJ-FMQUCBEESA-N. The full InChI is InChI=1S/C21H22O3/c1-3-4-14-18-16-12-8-9-13-17(16)20(24-18)19(21(22)23-2)15-10-6-5-7-11-15/h5-13,18H,3-4,14H2,1-2H3/b20-19+.
What are the key properties of methyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate?
methyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate has a molecular weight of 322.40 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate is sourced from PubChem (CID 23248861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).