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

C25H19ClO7 — CID 2009403

IUPAC[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate
SMILESCOc1cc(/C=C2\Oc3cc(OC(=O)c4ccccc4Cl)ccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C25H19ClO7/c1-29-21-11-14(12-22(30-2)24(21)31-3)10-20-23(27)17-9-8-15(13-19(17)33-20)32-25(28)16-6-4-5-7-18(16)26/h4-13H,1-3H3/b20-10-
InChIKeyDXATZZFTZPXTJE-JMIUGGIZSA-N
MW466.87 g/mol
LogP5.20
Rot. Bonds6

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

[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate (PubChem CID 2009403) has the molecular formula C25H19ClO7 and a molecular weight of 466.87 g/mol. Its IUPAC name is [(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate
PubChem CID2009403
Molecular FormulaC25H19ClO7
Molecular Weight466.87 g/mol
Exact Mass466.08
IUPAC Name[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate
SMILESCOc1cc(/C=C2\Oc3cc(OC(=O)c4ccccc4Cl)ccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C25H19ClO7/c1-29-21-11-14(12-22(30-2)24(21)31-3)10-20-23(27)17-9-8-15(13-19(17)33-20)32-25(28)16-6-4-5-7-18(16)26/h4-13H,1-3H3/b20-10-
InChIKeyDXATZZFTZPXTJE-JMIUGGIZSA-N
XLogP5.20
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.87
LogP ≤ 55.20
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'}

Analyze [(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate with MolForge

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Related Compounds

[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate
CID 18835966
[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate
CID 2015493
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6533016
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 19260971
6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4835068
[2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 18836038
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
CID 2021148
[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 3317908
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4729595
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate?
The IUPAC name of [(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate (CID 2009403) is [(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate.
What is the SMILES notation for [(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate?
The canonical SMILES for [(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate is COc1cc(/C=C2\Oc3cc(OC(=O)c4ccccc4Cl)ccc3C2=O)cc(OC)c1OC.
What is the InChIKey of [(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate?
The InChIKey is DXATZZFTZPXTJE-JMIUGGIZSA-N. The full InChI is InChI=1S/C25H19ClO7/c1-29-21-11-14(12-22(30-2)24(21)31-3)10-20-23(27)17-9-8-15(13-19(17)33-20)32-25(28)16-6-4-5-7-18(16)26/h4-13H,1-3H3/b20-10-.
What are the key properties of [(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate?
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate has a molecular weight of 466.87 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate is sourced from PubChem (CID 2009403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).