(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

C29H22O6 — CID 4729628

IUPAC(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)OC(=CC=Cc3ccccc3)C4=O)c2c1
InChIInChI=1S/C29H22O6/c1-3-32-20-13-15-24-23(16-20)27(18(2)33-24)29(31)34-21-12-14-22-26(17-21)35-25(28(22)30)11-7-10-19-8-5-4-6-9-19/h4-17H,3H2,1-2H3
InChIKeyWWSNJTYFWKOFPC-UHFFFAOYSA-N
MW466.49 g/mol
LogP6.53
Rot. Bonds6

About (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 4729628) has the molecular formula C29H22O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
PubChem CID4729628
Molecular FormulaC29H22O6
Molecular Weight466.49 g/mol
Exact Mass466.14
IUPAC Name(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)OC(=CC=Cc3ccccc3)C4=O)c2c1
InChIInChI=1S/C29H22O6/c1-3-32-20-13-15-24-23(16-20)27(18(2)33-24)29(31)34-21-12-14-22-26(17-21)35-25(28(22)30)11-7-10-19-8-5-4-6-9-19/h4-17H,3H2,1-2H3
InChIKeyWWSNJTYFWKOFPC-UHFFFAOYSA-N
XLogP6.53
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 6198958
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 19260999
[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 4729614
[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 6198966
[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 4729641
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 4729635
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 6198979
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6220333
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 5265126
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 5265125
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 5265100
[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 3952799

Frequently Asked Questions

What is the IUPAC name of (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate (CID 4729628) is (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate is CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)OC(=CC=Cc3ccccc3)C4=O)c2c1.
What is the InChIKey of (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is WWSNJTYFWKOFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O6/c1-3-32-20-13-15-24-23(16-20)27(18(2)33-24)29(31)34-21-12-14-22-26(17-21)35-25(28(22)30)11-7-10-19-8-5-4-6-9-19/h4-17H,3H2,1-2H3.
What are the key properties of (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?
(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 4729628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).