(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one

C26H22O6 — CID 19261170

IUPAC(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
SMILESCCOc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1
InChIInChI=1S/C26H22O6/c1-3-30-20-8-4-17(5-9-20)14-25-26(28)22-13-12-21(15-24(22)32-25)31-16-23(27)18-6-10-19(29-2)11-7-18/h4-15H,3,16H2,1-2H3/b25-14-
InChIKeyBZEQKJZWMVNJEM-QFEZKATASA-N
MW430.46 g/mol
LogP4.97
Rot. Bonds8

About (2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one

(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one (PubChem CID 19261170) has the molecular formula C26H22O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is (2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
PubChem CID19261170
Molecular FormulaC26H22O6
Molecular Weight430.46 g/mol
Exact Mass430.14
IUPAC Name(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
SMILESCCOc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1
InChIInChI=1S/C26H22O6/c1-3-30-20-8-4-17(5-9-20)14-25-26(28)22-13-12-21(15-24(22)32-25)31-16-23(27)18-6-10-19(29-2)11-7-18/h4-15H,3,16H2,1-2H3/b25-14-
InChIKeyBZEQKJZWMVNJEM-QFEZKATASA-N
XLogP4.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 4711133
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266200
(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 6220443
(2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 2018656
methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 19261163
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3764476
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 5266143
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(3,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3785166
[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 18835896
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
CID 5266210

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one (CID 19261170) is (2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one is CCOc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1.
What is the InChIKey of (2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one?
The InChIKey is BZEQKJZWMVNJEM-QFEZKATASA-N. The full InChI is InChI=1S/C26H22O6/c1-3-30-20-8-4-17(5-9-20)14-25-26(28)22-13-12-21(15-24(22)32-25)31-16-23(27)18-6-10-19(29-2)11-7-18/h4-15H,3,16H2,1-2H3/b25-14-.
What are the key properties of (2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one?
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one has a molecular weight of 430.46 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one is sourced from PubChem (CID 19261170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).