[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate

C25H20O7 — CID 4311561

IUPAC[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(OC)c(OC)c2)C3=O)cc1
InChIInChI=1S/C25H20O7/c1-28-17-7-5-16(6-8-17)25(27)31-18-9-10-19-21(14-18)32-23(24(19)26)13-15-4-11-20(29-2)22(12-15)30-3/h4-14H,1-3H3
InChIKeyXGOFJASEJDUOLV-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.55
Rot. Bonds6

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

[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate (PubChem CID 4311561) has the molecular formula C25H20O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
PubChem CID4311561
Molecular FormulaC25H20O7
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(OC)c(OC)c2)C3=O)cc1
InChIInChI=1S/C25H20O7/c1-28-17-7-5-16(6-8-17)25(27)31-18-9-10-19-21(14-18)32-23(24(19)26)13-15-4-11-20(29-2)22(12-15)30-3/h4-14H,1-3H3
InChIKeyXGOFJASEJDUOLV-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

[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 18835896
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate
CID 1192625
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4029131
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 3720371
[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
[2-methoxy-4-[(E)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] N,N-dimethylcarbamate
CID 98384918
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate (CID 4311561) is [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccc(OC)c(OC)c2)C3=O)cc1.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
The InChIKey is XGOFJASEJDUOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O7/c1-28-17-7-5-16(6-8-17)25(27)31-18-9-10-19-21(14-18)32-23(24(19)26)13-15-4-11-20(29-2)22(12-15)30-3/h4-14H,1-3H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate?
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate 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-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate is sourced from PubChem (CID 4311561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).