4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

C22H19BrN2O4 — CID 135801516

IUPAC4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(O)c(/C=N\NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIInChI=1S/C22H19BrN2O4/c1-28-20-9-10-21(26)17(12-20)13-24-25-22(27)16-5-7-19(8-6-16)29-14-15-3-2-4-18(23)11-15/h2-13,26H,14H2,1H3,(H,25,27)/b24-13-
InChIKeyNMBZWZAYUOJWRS-CFRMEGHHSA-N
MW455.31 g/mol
LogP4.51
Rot. Bonds7

About 4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (PubChem CID 135801516) has the molecular formula C22H19BrN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
PubChem CID135801516
Molecular FormulaC22H19BrN2O4
Molecular Weight455.31 g/mol
Exact Mass454.05
IUPAC Name4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(O)c(/C=N\NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIInChI=1S/C22H19BrN2O4/c1-28-20-9-10-21(26)17(12-20)13-24-25-22(27)16-5-7-19(8-6-16)29-14-15-3-2-4-18(23)11-15/h2-13,26H,14H2,1H3,(H,25,27)/b24-13-
InChIKeyNMBZWZAYUOJWRS-CFRMEGHHSA-N
XLogP4.51
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromophenyl)methoxy]-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135601126
N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 136766907
N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-[(3-methoxyphenyl)methoxy]benzamide
CID 6150699
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methoxy]benzamide
CID 3127374
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-[2-[(2E)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzamide
CID 135867567
4-[(3-bromophenyl)methoxy]-N-[(2,6-dichlorophenyl)methylideneamino]benzamide
CID 3885983
4-bromo-N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3685682
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 90643398
4-bromo-N-[(2-bromo-5-methoxyphenyl)methylideneamino]benzamide
CID 1245899
N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6262708
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-4-[(3-methoxyphenyl)methoxy]benzamide
CID 6279107
4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate
CID 139084206

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (CID 135801516) is 4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is COc1ccc(O)c(/C=N\NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1.
What is the InChIKey of 4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is NMBZWZAYUOJWRS-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H19BrN2O4/c1-28-20-9-10-21(26)17(12-20)13-24-25-22(27)16-5-7-19(8-6-16)29-14-15-3-2-4-18(23)11-15/h2-13,26H,14H2,1H3,(H,25,27)/b24-13-.
What are the key properties of 4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 455.31 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methoxy]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135801516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).