[2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate

C26H20O5 — CID 18835991

IUPAC[2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCCOc1ccc2c(c1)O/C(=C\c1ccccc1OC(=O)/C=C/c1ccccc1)C2=O
InChIInChI=1S/C26H20O5/c1-2-29-20-13-14-21-23(17-20)30-24(26(21)28)16-19-10-6-7-11-22(19)31-25(27)15-12-18-8-4-3-5-9-18/h3-17H,2H2,1H3/b15-12+,24-16-
InChIKeyDEATXRRIKVLWGA-SMDHAYCWSA-N
MW412.44 g/mol
LogP5.32
Rot. Bonds6

About [2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate

[2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 18835991) has the molecular formula C26H20O5 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID18835991
Molecular FormulaC26H20O5
Molecular Weight412.44 g/mol
Exact Mass412.13
IUPAC Name[2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCCOc1ccc2c(c1)O/C(=C\c1ccccc1OC(=O)/C=C/c1ccccc1)C2=O
InChIInChI=1S/C26H20O5/c1-2-29-20-13-14-21-23(17-20)30-24(26(21)28)16-19-10-6-7-11-22(19)31-25(27)15-12-18-8-4-3-5-9-18/h3-17H,2H2,1H3/b15-12+,24-16-
InChIKeyDEATXRRIKVLWGA-SMDHAYCWSA-N
XLogP5.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 3748068
[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 4729584
[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 4022187
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate
CID 18835867
[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264673
2-[[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 5266365
ethyl 2-[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetate
CID 7197689
[(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 19260914
2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 4711133
2-[(2-ethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265512
[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 18835957
ethyl 2-[[2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 943301

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 18835991) is [2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate is CCOc1ccc2c(c1)O/C(=C\c1ccccc1OC(=O)/C=C/c1ccccc1)C2=O.
What is the InChIKey of [2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is DEATXRRIKVLWGA-SMDHAYCWSA-N. The full InChI is InChI=1S/C26H20O5/c1-2-29-20-13-14-21-23(17-20)30-24(26(21)28)16-19-10-6-7-11-22(19)31-25(27)15-12-18-8-4-3-5-9-18/h3-17H,2H2,1H3/b15-12+,24-16-.
What are the key properties of [2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate?
[2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 412.44 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 18835991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).