[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate

C25H20O7 — CID 4252855

IUPAC[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccccc1C=C1Oc2cc(OC(=O)c3ccc(OC)c(OC)c3)ccc2C1=O
InChIInChI=1S/C25H20O7/c1-28-19-7-5-4-6-15(19)12-23-24(26)18-10-9-17(14-21(18)32-23)31-25(27)16-8-11-20(29-2)22(13-16)30-3/h4-14H,1-3H3
InChIKeyAZFPJDJXHUNLOH-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.55
Rot. Bonds6

About [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate

[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate (PubChem CID 4252855) has the molecular formula C25H20O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
PubChem CID4252855
Molecular FormulaC25H20O7
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Name[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccccc1C=C1Oc2cc(OC(=O)c3ccc(OC)c(OC)c3)ccc2C1=O
InChIInChI=1S/C25H20O7/c1-28-19-7-5-4-6-15(19)12-23-24(26)18-10-9-17(14-21(18)32-23)31-25(27)16-8-11-20(29-2)22(13-16)30-3/h4-14H,1-3H3
InChIKeyAZFPJDJXHUNLOH-UHFFFAOYSA-N
XLogP4.55
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.55
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-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836006
[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315635
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 5264393
[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3682628
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 3720371
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3601167
2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4967292
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836008
[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4834760
[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 5264811

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate (CID 4252855) is [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate is COc1ccccc1C=C1Oc2cc(OC(=O)c3ccc(OC)c(OC)c3)ccc2C1=O.
What is the InChIKey of [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate?
The InChIKey is AZFPJDJXHUNLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O7/c1-28-19-7-5-4-6-15(19)12-23-24(26)18-10-9-17(14-21(18)32-23)31-25(27)16-8-11-20(29-2)22(13-16)30-3/h4-14H,1-3H3.
What are the key properties of [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate?
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate has a molecular weight of 432.43 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 4252855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).