[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate

C26H28O4 — CID 5264522

IUPAC[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate
SMILESCC(C)c1ccc(C=C2Oc3cc(OC(=O)CCC4CCCC4)ccc3C2=O)cc1
InChIInChI=1S/C26H28O4/c1-17(2)20-10-7-19(8-11-20)15-24-26(28)22-13-12-21(16-23(22)30-24)29-25(27)14-9-18-5-3-4-6-18/h7-8,10-13,15-18H,3-6,9,14H2,1-2H3
InChIKeyGHOXRXWSFAJCRJ-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.30
Rot. Bonds6

About [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate

[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate (PubChem CID 5264522) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate
PubChem CID5264522
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate
SMILESCC(C)c1ccc(C=C2Oc3cc(OC(=O)CCC4CCCC4)ccc3C2=O)cc1
InChIInChI=1S/C26H28O4/c1-17(2)20-10-7-19(8-11-20)15-24-26(28)22-13-12-21(16-23(22)30-24)29-25(27)14-9-18-5-3-4-6-18/h7-8,10-13,15-18H,3-6,9,14H2,1-2H3
InChIKeyGHOXRXWSFAJCRJ-UHFFFAOYSA-N
XLogP6.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 19260974
methyl 2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3345321
[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 19260941
[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate
CID 5264330
ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 162806626
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
CID 5266210
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051
[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908459
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
CID 5266294
[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274947
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 940852
[(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 2031575

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate?
The IUPAC name of [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate (CID 5264522) is [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate is CC(C)c1ccc(C=C2Oc3cc(OC(=O)CCC4CCCC4)ccc3C2=O)cc1.
What is the InChIKey of [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate?
The InChIKey is GHOXRXWSFAJCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-17(2)20-10-7-19(8-11-20)15-24-26(28)22-13-12-21(16-23(22)30-24)29-25(27)14-9-18-5-3-4-6-18/h7-8,10-13,15-18H,3-6,9,14H2,1-2H3.
What are the key properties of [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate?
[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate has a molecular weight of 404.51 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 5264522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).