[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate

C23H24O7 — CID 3714815

IUPAC[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C=C2Oc3cc(OC(=O)C(C)(C)C)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C23H24O7/c1-23(2,3)22(25)29-14-8-9-15-17(12-14)30-18(19(15)24)11-13-7-10-16(26-4)21(28-6)20(13)27-5/h7-12H,1-6H3
InChIKeySWCDDXYYBKLAKZ-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.28
Rot. Bonds5

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

[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate (PubChem CID 3714815) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
PubChem CID3714815
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C=C2Oc3cc(OC(=O)C(C)(C)C)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C23H24O7/c1-23(2,3)22(25)29-14-8-9-15-17(12-14)30-18(19(15)24)11-13-7-10-16(26-4)21(28-6)20(13)27-5/h7-12H,1-6H3
InChIKeySWCDDXYYBKLAKZ-UHFFFAOYSA-N
XLogP4.28
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.28
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

[(2E)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2009795
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 3748068
[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate
CID 2021592
6-ethoxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3721426
N-(2-methoxyethyl)-2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
CID 163091939
6-[(2-methylphenyl)methoxy]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4266889
benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3538742
(2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 71963968
2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838950
[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2021474
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 5264094
4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 4964979

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate (CID 3714815) is [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate is COc1ccc(C=C2Oc3cc(OC(=O)C(C)(C)C)ccc3C2=O)c(OC)c1OC.
What is the InChIKey of [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The InChIKey is SWCDDXYYBKLAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O7/c1-23(2,3)22(25)29-14-8-9-15-17(12-14)30-18(19(15)24)11-13-7-10-16(26-4)21(28-6)20(13)27-5/h7-12H,1-6H3.
What are the key properties of [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate has a molecular weight of 412.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 3714815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).