2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide

C23H21N3O6 — CID 25237149

IUPAC2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2OC)cc1COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O6/c1-30-20-12-11-16(14-24-25-23(27)18-7-3-5-9-21(18)31-2)13-17(20)15-32-22-10-6-4-8-19(22)26(28)29/h3-14H,15H2,1-2H3,(H,25,27)/b24-14+
InChIKeyBIWNBLCKKNJZBQ-ZVHZXABRSA-N
MW435.44 g/mol
LogP3.95
Rot. Bonds9

About 2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide

2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide (PubChem CID 25237149) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide
PubChem CID25237149
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2OC)cc1COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O6/c1-30-20-12-11-16(14-24-25-23(27)18-7-3-5-9-21(18)31-2)13-17(20)15-32-22-10-6-4-8-19(22)26(28)29/h3-14H,15H2,1-2H3,(H,25,27)/b24-14+
InChIKeyBIWNBLCKKNJZBQ-ZVHZXABRSA-N
XLogP3.95
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide (CID 25237149) is 2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2ccccc2OC)cc1COc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide?
The InChIKey is BIWNBLCKKNJZBQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-30-20-12-11-16(14-24-25-23(27)18-7-3-5-9-21(18)31-2)13-17(20)15-32-22-10-6-4-8-19(22)26(28)29/h3-14H,15H2,1-2H3,(H,25,27)/b24-14+.
What are the key properties of 2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide?
2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide has a molecular weight of 435.44 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(E)-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 25237149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).