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

C22H18BrN3O5 — CID 5348656

IUPAC3-bromo-N-[(E)-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18BrN3O5/c1-30-21-10-5-15(13-24-25-22(27)16-3-2-4-18(23)12-16)11-17(21)14-31-20-8-6-19(7-9-20)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+
InChIKeyIUWLXXODHDOEGX-ZMOGYAJESA-N
MW484.31 g/mol
LogP4.71
Rot. Bonds8

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

3-bromo-N-[(E)-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide (PubChem CID 5348656) has the molecular formula C22H18BrN3O5 and a molecular weight of 484.31 g/mol. Its IUPAC name is 3-bromo-N-[(E)-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide
PubChem CID5348656
Molecular FormulaC22H18BrN3O5
Molecular Weight484.31 g/mol
Exact Mass483.04
IUPAC Name3-bromo-N-[(E)-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18BrN3O5/c1-30-21-10-5-15(13-24-25-22(27)16-3-2-4-18(23)12-16)11-17(21)14-31-20-8-6-19(7-9-20)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+
InChIKeyIUWLXXODHDOEGX-ZMOGYAJESA-N
XLogP4.71
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.31
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

Benzoic acid 4-{[2-(2,6-dimethyl-4-nitro-phenoxy)-acetyl]-hydrazonomethyl}-phenyl ester
CID 9590305
3-Methyl-benzoic acid 4-{[2-(4-nitro-phenyl)-acetyl]-hydrazonomethyl}-phenyl ester
CID 9593800
2-methoxy-N'-[(E)-{4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl}methylidene]benzohydrazide
CID 25237149
N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide
CID 25237169
5-bromo-2-methoxy-N'-[(1E)-(4-nitrophenyl)methylene]benzohydrazide
CID 46498056
5-Bromo-2-ethoxy-N'-[(E)-(4-nitrophenyl)methylidene]benzohydrazide
CID 46498065
N'-(5-bromo-2,4-dimethoxybenzylidene)-4-nitrobenzohydrazide
CID 6868957
5-bromo-N'-(4-{2-cyano-4-nitrophenoxy}benzylidene)-2-methoxybenzohydrazide
CID 6872759
2-Bromo-benzoic acid 4-{[2-(2,6-dimethyl-4-nitro-phenoxy)-acetyl]-hydrazonomethyl}-phenyl ester
CID 9590381
2-Bromo-benzoic acid 4-{[2-(2,6-dimethyl-4-nitro-phenoxy)-acetyl]-hydrazonomethyl}-2-methoxy-phenyl ester
CID 9590384
2-bromo-N'-{(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylidene}benzohydrazide
CID 25237137
2-({2-methoxy-5-[(Z)-{2-[(3-methyl-4-nitrophenyl)carbonyl]hydrazinylidene}methyl]benzyl}oxy)benzamide
CID 25237170

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide (CID 5348656) is 3-bromo-N-[(E)-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-bromo-N-[(E)-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide?
The InChIKey is IUWLXXODHDOEGX-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18BrN3O5/c1-30-21-10-5-15(13-24-25-22(27)16-3-2-4-18(23)12-16)11-17(21)14-31-20-8-6-19(7-9-20)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+.
What are the key properties of 3-bromo-N-[(E)-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide?
3-bromo-N-[(E)-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide has a molecular weight of 484.31 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 5348656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).