3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid

C22H22O7 — CID 54026934

IUPAC3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid
SMILESCCCc1cc(C(=O)O)cc2c1OC(=Cc1cc(OC)c(OC)c(OC)c1)C2=O
InChIInChI=1S/C22H22O7/c1-5-6-13-10-14(22(24)25)11-15-19(23)16(29-20(13)15)7-12-8-17(26-2)21(28-4)18(9-12)27-3/h7-11H,5-6H2,1-4H3,(H,24,25)
InChIKeyLCVOWQGBAUZUHA-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.98
Rot. Bonds7

About 3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid

3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid (PubChem CID 54026934) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid
PubChem CID54026934
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid
SMILESCCCc1cc(C(=O)O)cc2c1OC(=Cc1cc(OC)c(OC)c(OC)c1)C2=O
InChIInChI=1S/C22H22O7/c1-5-6-13-10-14(22(24)25)11-15-19(23)16(29-20(13)15)7-12-8-17(26-2)21(28-4)18(9-12)27-3/h7-11H,5-6H2,1-4H3,(H,24,25)
InChIKeyLCVOWQGBAUZUHA-UHFFFAOYSA-N
XLogP3.98
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4836530
(2E)-5,6,7-trimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 10308825
methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 163092623
6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4835068
methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate
CID 125122894
4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
CID 171642094
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 163167497
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 19260971
3-ethyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazolidin-4-one
CID 72562648
3,4-dimethoxy-5-(4-propylphenoxy)benzoic acid
CID 142698609
[2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 18836038

Frequently Asked Questions

What is the IUPAC name of 3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid (CID 54026934) is 3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid is CCCc1cc(C(=O)O)cc2c1OC(=Cc1cc(OC)c(OC)c(OC)c1)C2=O.
What is the InChIKey of 3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid?
The InChIKey is LCVOWQGBAUZUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O7/c1-5-6-13-10-14(22(24)25)11-15-19(23)16(29-20(13)15)7-12-8-17(26-2)21(28-4)18(9-12)27-3/h7-11H,5-6H2,1-4H3,(H,24,25).
What are the key properties of 3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid?
3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid has a molecular weight of 398.41 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-7-propyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 54026934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).