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

C25H19NO9 — CID 6535136

IUPAC[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
SMILESCOc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2C1=O
InChIInChI=1S/C25H19NO9/c1-31-19-13-22(33-3)21(32-2)10-15(19)11-23-24(27)18-8-7-17(12-20(18)35-23)34-25(28)14-5-4-6-16(9-14)26(29)30/h4-13H,1-3H3/b23-11-
InChIKeyUKULMCBCIMHWCR-KSEXSDGBSA-N
MW477.43 g/mol
LogP4.46
Rot. Bonds7

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

[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate (PubChem CID 6535136) has the molecular formula C25H19NO9 and a molecular weight of 477.43 g/mol. Its IUPAC name is [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
PubChem CID6535136
Molecular FormulaC25H19NO9
Molecular Weight477.43 g/mol
Exact Mass477.11
IUPAC Name[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
SMILESCOc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2C1=O
InChIInChI=1S/C25H19NO9/c1-31-19-13-22(33-3)21(32-2)10-15(19)11-23-24(27)18-8-7-17(12-20(18)35-23)34-25(28)14-5-4-6-16(9-14)26(29)30/h4-13H,1-3H3/b23-11-
InChIKeyUKULMCBCIMHWCR-KSEXSDGBSA-N
XLogP4.46
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 5264393
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6533016
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835929
[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 19260890
[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 5264811
[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 2010438
[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6229008
[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 4551297
[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3682628
[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835930
3-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163181360
[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2020684

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate?
The IUPAC name of [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate (CID 6535136) is [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate.
What is the SMILES notation for [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate?
The canonical SMILES for [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate is COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2C1=O.
What is the InChIKey of [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate?
The InChIKey is UKULMCBCIMHWCR-KSEXSDGBSA-N. The full InChI is InChI=1S/C25H19NO9/c1-31-19-13-22(33-3)21(32-2)10-15(19)11-23-24(27)18-8-7-17(12-20(18)35-23)34-25(28)14-5-4-6-16(9-14)26(29)30/h4-13H,1-3H3/b23-11-.
What are the key properties of [(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate?
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate has a molecular weight of 477.43 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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] 3-nitrobenzoate is sourced from PubChem (CID 6535136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).