[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate

C25H26O7 — CID 2021592

IUPAC[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate
SMILESCOc1ccc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C25H26O7/c1-28-19-12-9-16(23(29-2)24(19)30-3)13-21-22(26)18-11-10-17(14-20(18)32-21)31-25(27)15-7-5-4-6-8-15/h9-15H,4-8H2,1-3H3/b21-13-
InChIKeyJHJJTPLIWGHOOD-BKUYFWCQSA-N
MW438.48 g/mol
LogP4.81
Rot. Bonds6

About [(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate

[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate (PubChem CID 2021592) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is [(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate
PubChem CID2021592
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate
SMILESCOc1ccc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C25H26O7/c1-28-19-12-9-16(23(29-2)24(19)30-3)13-21-22(26)18-11-10-17(14-20(18)32-21)31-25(27)15-7-5-4-6-8-15/h9-15H,4-8H2,1-3H3/b21-13-
InChIKeyJHJJTPLIWGHOOD-BKUYFWCQSA-N
XLogP4.81
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 3761439
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 3714815
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate
CID 5264752
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 3748068
6-ethoxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3721426
[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274925
[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 941262
benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3538742
[(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 2031575
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 940852
N-(2-methoxyethyl)-2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
CID 163091939
[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 19260974

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate?
The IUPAC name of [(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate (CID 2021592) is [(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate.
What is the SMILES notation for [(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate?
The canonical SMILES for [(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate is COc1ccc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)c(OC)c1OC.
What is the InChIKey of [(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate?
The InChIKey is JHJJTPLIWGHOOD-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H26O7/c1-28-19-12-9-16(23(29-2)24(19)30-3)13-21-22(26)18-11-10-17(14-20(18)32-21)31-25(27)15-7-5-4-6-8-15/h9-15H,4-8H2,1-3H3/b21-13-.
What are the key properties of [(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate?
[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate has a molecular weight of 438.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate is sourced from PubChem (CID 2021592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).