2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid

C26H18O6 — CID 163094340

IUPAC2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid
SMILESCOc1ccc(-c2oc3ccc4c(c3c2CC(=O)O)OC(=Cc2ccccc2)C4=O)cc1
InChIInChI=1S/C26H18O6/c1-30-17-9-7-16(8-10-17)25-19(14-22(27)28)23-20(31-25)12-11-18-24(29)21(32-26(18)23)13-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,27,28)
InChIKeyZIJNZIQKAQVGCO-UHFFFAOYSA-N
MW426.42 g/mol
LogP5.35
Rot. Bonds5

About 2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid

2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid (PubChem CID 163094340) has the molecular formula C26H18O6 and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid.

Molecular Properties

Compound Name2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid
PubChem CID163094340
Molecular FormulaC26H18O6
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid
SMILESCOc1ccc(-c2oc3ccc4c(c3c2CC(=O)O)OC(=Cc2ccccc2)C4=O)cc1
InChIInChI=1S/C26H18O6/c1-30-17-9-7-16(8-10-17)25-19(14-22(27)28)23-20(31-25)12-11-18-24(29)21(32-26(18)23)13-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,27,28)
InChIKeyZIJNZIQKAQVGCO-UHFFFAOYSA-N
XLogP5.35
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid
CID 162938419
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
2-[5-hydroxy-3-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid
CID 135638908
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 3392861
2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
(2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate
CID 5264966
[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 6315981
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051
2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid
CID 91638116
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7198073
(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 7003430
2-[5,6-dimethoxy-2-(6-methoxynaphthalen-2-yl)-1-benzofuran-3-yl]acetic acid
CID 155486622

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid?
The IUPAC name of 2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid (CID 163094340) is 2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid.
What is the SMILES notation for 2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid?
The canonical SMILES for 2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid is COc1ccc(-c2oc3ccc4c(c3c2CC(=O)O)OC(=Cc2ccccc2)C4=O)cc1.
What is the InChIKey of 2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid?
The InChIKey is ZIJNZIQKAQVGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O6/c1-30-17-9-7-16(8-10-17)25-19(14-22(27)28)23-20(31-25)12-11-18-24(29)21(32-26(18)23)13-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,27,28).
What are the key properties of 2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid?
2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid has a molecular weight of 426.42 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzylidene-7-(4-methoxyphenyl)-3-oxofuro[2,3-e][1]benzofuran-8-yl]acetic acid is sourced from PubChem (CID 163094340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).