[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate

C28H26O9 — CID 4836530

IUPAC[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
SMILESCOc1cc(C=C2Oc3c(ccc(OC(=O)c4c(OC)cccc4OC)c3C)C2=O)cc(OC)c1OC
InChIInChI=1S/C28H26O9/c1-15-18(37-28(30)24-19(31-2)8-7-9-20(24)32-3)11-10-17-25(29)21(36-26(15)17)12-16-13-22(33-4)27(35-6)23(14-16)34-5/h7-14H,1-6H3
InChIKeyOIZPSMUSQTWBQZ-UHFFFAOYSA-N
MW506.51 g/mol
LogP4.87
Rot. Bonds8

About [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate

[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate (PubChem CID 4836530) has the molecular formula C28H26O9 and a molecular weight of 506.51 g/mol. Its IUPAC name is [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
PubChem CID4836530
Molecular FormulaC28H26O9
Molecular Weight506.51 g/mol
Exact Mass506.16
IUPAC Name[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
SMILESCOc1cc(C=C2Oc3c(ccc(OC(=O)c4c(OC)cccc4OC)c3C)C2=O)cc(OC)c1OC
InChIInChI=1S/C28H26O9/c1-15-18(37-28(30)24-19(31-2)8-7-9-20(24)32-3)11-10-17-25(29)21(36-26(15)17)12-16-13-22(33-4)27(35-6)23(14-16)34-5/h7-14H,1-6H3
InChIKeyOIZPSMUSQTWBQZ-UHFFFAOYSA-N
XLogP4.87
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 2036382
[(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397768
methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 163092623
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397764
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4729595
[2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 18836038
ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275235
[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398379
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6533016
[(2Z)-7-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
CID 95397825
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate
CID 2009403
3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
CID 163145416

Frequently Asked Questions

What is the IUPAC name of [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
The IUPAC name of [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate (CID 4836530) is [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
The canonical SMILES for [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate is COc1cc(C=C2Oc3c(ccc(OC(=O)c4c(OC)cccc4OC)c3C)C2=O)cc(OC)c1OC.
What is the InChIKey of [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
The InChIKey is OIZPSMUSQTWBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O9/c1-15-18(37-28(30)24-19(31-2)8-7-9-20(24)32-3)11-10-17-25(29)21(36-26(15)17)12-16-13-22(33-4)27(35-6)23(14-16)34-5/h7-14H,1-6H3.
What are the key properties of [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate has a molecular weight of 506.51 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 4836530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).