[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate

C19H18O8S — CID 2002858

IUPAC[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate
SMILESCOc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OS(C)(=O)=O)ccc2C1=O
InChIInChI=1S/C19H18O8S/c1-23-14-10-17(25-3)16(24-2)7-11(14)8-18-19(20)13-6-5-12(9-15(13)26-18)27-28(4,21)22/h5-10H,1-4H3/b18-8-
InChIKeyRZAYTPMYGDZHGH-LSCVHKIXSA-N
MW406.41 g/mol
LogP2.67
Rot. Bonds6

About [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate

[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate (PubChem CID 2002858) has the molecular formula C19H18O8S and a molecular weight of 406.41 g/mol. Its IUPAC name is [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate.

Molecular Properties

Compound Name[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate
PubChem CID2002858
Molecular FormulaC19H18O8S
Molecular Weight406.41 g/mol
Exact Mass406.07
IUPAC Name[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate
SMILESCOc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OS(C)(=O)=O)ccc2C1=O
InChIInChI=1S/C19H18O8S/c1-23-14-10-17(25-3)16(24-2)7-11(14)8-18-19(20)13-6-5-12(9-15(13)26-18)27-28(4,21)22/h5-10H,1-4H3/b18-8-
InChIKeyRZAYTPMYGDZHGH-LSCVHKIXSA-N
XLogP2.67
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 4601532
6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3830880
methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 7001734
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 6220361
[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 3761439
tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3640913
[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 6177668
(2E)-2-[(2-aminophenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 177440525
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6535136
(2Z)-4,6-dimethoxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 15965446
6-ethoxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3721426

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate?
The IUPAC name of [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate (CID 2002858) is [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate.
What is the SMILES notation for [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate?
The canonical SMILES for [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate is COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OS(C)(=O)=O)ccc2C1=O.
What is the InChIKey of [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate?
The InChIKey is RZAYTPMYGDZHGH-LSCVHKIXSA-N. The full InChI is InChI=1S/C19H18O8S/c1-23-14-10-17(25-3)16(24-2)7-11(14)8-18-19(20)13-6-5-12(9-15(13)26-18)27-28(4,21)22/h5-10H,1-4H3/b18-8-.
What are the key properties of [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate?
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate has a molecular weight of 406.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate is sourced from PubChem (CID 2002858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).