[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate

C26H22O7 — CID 18835896

IUPAC[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCCOc1ccc2c(c1)O/C(=C\c1ccc(OC(=O)c3ccc(OC)cc3)c(OC)c1)C2=O
InChIInChI=1S/C26H22O7/c1-4-31-19-10-11-20-22(15-19)32-24(25(20)27)14-16-5-12-21(23(13-16)30-3)33-26(28)17-6-8-18(29-2)9-7-17/h5-15H,4H2,1-3H3/b24-14-
InChIKeyGCOFQSUXBOOCKD-OYKKKHCWSA-N
MW446.46 g/mol
LogP4.94
Rot. Bonds7

About [4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate

[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate (PubChem CID 18835896) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is [4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
PubChem CID18835896
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Name[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCCOc1ccc2c(c1)O/C(=C\c1ccc(OC(=O)c3ccc(OC)cc3)c(OC)c1)C2=O
InChIInChI=1S/C26H22O7/c1-4-31-19-10-11-20-22(15-19)32-24(25(20)27)14-16-5-12-21(23(13-16)30-3)33-26(28)17-6-8-18(29-2)9-7-17/h5-15H,4H2,1-3H3/b24-14-
InChIKeyGCOFQSUXBOOCKD-OYKKKHCWSA-N
XLogP4.94
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.94
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

[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 7243346
[2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 18836038
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836008
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 19260971
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 19261170
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857
[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 5265035
[2-methoxy-4-[(E)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] N,N-dimethylcarbamate
CID 98384918
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate
CID 18835867
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate (CID 18835896) is [4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate is CCOc1ccc2c(c1)O/C(=C\c1ccc(OC(=O)c3ccc(OC)cc3)c(OC)c1)C2=O.
What is the InChIKey of [4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The InChIKey is GCOFQSUXBOOCKD-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H22O7/c1-4-31-19-10-11-20-22(15-19)32-24(25(20)27)14-16-5-12-21(23(13-16)30-3)33-26(28)17-6-8-18(29-2)9-7-17/h5-15H,4H2,1-3H3/b24-14-.
What are the key properties of [4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate?
[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 446.46 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 18835896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).