3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide

C20H19N3O7 — CID 133064325

IUPAC3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide
SMILESCOc1cc(C(=O)N/N=C/c2cc3cc(C)cc([N+](=O)[O-])c3o2)cc(OC)c1OC
InChIInChI=1S/C20H19N3O7/c1-11-5-12-7-14(30-18(12)15(6-11)23(25)26)10-21-22-20(24)13-8-16(27-2)19(29-4)17(9-13)28-3/h5-10H,1-4H3,(H,22,24)/b21-10+
InChIKeyXXLSAILRWZFPAP-UFFVCSGVSA-N
MW413.39 g/mol
LogP3.44
Rot. Bonds7

About 3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide

3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide (PubChem CID 133064325) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide
PubChem CID133064325
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide
SMILESCOc1cc(C(=O)N/N=C/c2cc3cc(C)cc([N+](=O)[O-])c3o2)cc(OC)c1OC
InChIInChI=1S/C20H19N3O7/c1-11-5-12-7-14(30-18(12)15(6-11)23(25)26)10-21-22-20(24)13-8-16(27-2)19(29-4)17(9-13)28-3/h5-10H,1-4H3,(H,22,24)/b21-10+
InChIKeyXXLSAILRWZFPAP-UFFVCSGVSA-N
XLogP3.44
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide (CID 133064325) is 3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide is COc1cc(C(=O)N/N=C/c2cc3cc(C)cc([N+](=O)[O-])c3o2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide?
The InChIKey is XXLSAILRWZFPAP-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-11-5-12-7-14(30-18(12)15(6-11)23(25)26)10-21-22-20(24)13-8-16(27-2)19(29-4)17(9-13)28-3/h5-10H,1-4H3,(H,22,24)/b21-10+.
What are the key properties of 3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide?
3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide has a molecular weight of 413.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 133064325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).