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

C27H24O8 — CID 3538742

IUPACbenzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
SMILESCOc1ccc(C=C2Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C27H24O8/c1-30-21-12-9-18(26(31-2)27(21)32-3)13-23-25(29)20-11-10-19(14-22(20)35-23)33-16-24(28)34-15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3
InChIKeySVGAXVGOZVYXPX-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.45
Rot. Bonds9

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

benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate (PubChem CID 3538742) has the molecular formula C27H24O8 and a molecular weight of 476.48 g/mol. Its IUPAC name is benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
PubChem CID3538742
Molecular FormulaC27H24O8
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Namebenzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
SMILESCOc1ccc(C=C2Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C27H24O8/c1-30-21-12-9-18(26(31-2)27(21)32-3)13-23-25(29)20-11-10-19(14-22(20)35-23)33-16-24(28)34-15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3
InChIKeySVGAXVGOZVYXPX-UHFFFAOYSA-N
XLogP4.45
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate with MolForge

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Related Compounds

benzyl 2-[[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265431
6-ethoxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3721426
6-[(2-methylphenyl)methoxy]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4266889
2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 73399781
2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838950
(2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 71963968
N-(2-methoxyethyl)-2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
CID 163091939
(2R,3S)-3-hydroxy-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 162960961
4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 4964979
benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 3768846
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 3748068
2-[[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 6532887

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate?
The IUPAC name of benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate (CID 3538742) is benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate.
What is the SMILES notation for benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate?
The canonical SMILES for benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate is COc1ccc(C=C2Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c(OC)c1OC.
What is the InChIKey of benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate?
The InChIKey is SVGAXVGOZVYXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O8/c1-30-21-12-9-18(26(31-2)27(21)32-3)13-23-25(29)20-11-10-19(14-22(20)35-23)33-16-24(28)34-15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3.
What are the key properties of benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate?
benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate has a molecular weight of 476.48 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate is sourced from PubChem (CID 3538742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).