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

C25H20O6 — CID 4729595

IUPAC[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1ccc2c(c1)OC(=Cc1cccc(C)c1)C2=O
InChIInChI=1S/C25H20O6/c1-15-6-4-7-16(12-15)13-22-24(26)18-11-10-17(14-21(18)31-22)30-25(27)23-19(28-2)8-5-9-20(23)29-3/h4-14H,1-3H3
InChIKeyDMZHKJLNHZQBAV-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.85
Rot. Bonds5

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

[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate (PubChem CID 4729595) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
PubChem CID4729595
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1ccc2c(c1)OC(=Cc1cccc(C)c1)C2=O
InChIInChI=1S/C25H20O6/c1-15-6-4-7-16(12-15)13-22-24(26)18-11-10-17(14-21(18)31-22)30-25(27)23-19(28-2)8-5-9-20(23)29-3/h4-14H,1-3H3
InChIKeyDMZHKJLNHZQBAV-UHFFFAOYSA-N
XLogP4.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3940999
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3430286
3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
CID 163145416
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 19260816
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4729605
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 19260808
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 4729555
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3601167
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 6198938
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 6198958
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
[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-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
The IUPAC name of [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate (CID 4729595) is [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
The canonical SMILES for [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)OC(=Cc1cccc(C)c1)C2=O.
What is the InChIKey of [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
The InChIKey is DMZHKJLNHZQBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c1-15-6-4-7-16(12-15)13-22-24(26)18-11-10-17(14-21(18)31-22)30-25(27)23-19(28-2)8-5-9-20(23)29-3/h4-14H,1-3H3.
What are the key properties of [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate has a molecular weight of 416.43 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 4729595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).