4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide

C21H16BrN3O5 — CID 171131713

IUPAC4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cc([N+](=O)[O-])ccc1O)c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H16BrN3O5/c22-17-5-1-14(2-6-17)13-30-19-8-3-15(4-9-19)21(27)24-23-12-16-11-18(25(28)29)7-10-20(16)26/h1-12,26H,13H2,(H,24,27)
InChIKeyHEBBZPLHCOSTGL-UHFFFAOYSA-N
MW470.28 g/mol
LogP4.41
Rot. Bonds7

About 4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide

4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 171131713) has the molecular formula C21H16BrN3O5 and a molecular weight of 470.28 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
PubChem CID171131713
Molecular FormulaC21H16BrN3O5
Molecular Weight470.28 g/mol
Exact Mass469.03
IUPAC Name4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cc([N+](=O)[O-])ccc1O)c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H16BrN3O5/c22-17-5-1-14(2-6-17)13-30-19-8-3-15(4-9-19)21(27)24-23-12-16-11-18(25(28)29)7-10-20(16)26/h1-12,26H,13H2,(H,24,27)
InChIKeyHEBBZPLHCOSTGL-UHFFFAOYSA-N
XLogP4.41
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 3098486
4-(2-amino-2-oxoethoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3828860
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methoxy]benzamide
CID 3127374
2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135560373
4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126346827
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 4927415
4-hexoxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4930536
4-(2-anilino-2-oxoethoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3694397
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 5008121
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 135472388
4-[(4-bromophenyl)methoxy]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 136845072

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (CID 171131713) is 4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is O=C(NN=Cc1cc([N+](=O)[O-])ccc1O)c1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is HEBBZPLHCOSTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O5/c22-17-5-1-14(2-6-17)13-30-19-8-3-15(4-9-19)21(27)24-23-12-16-11-18(25(28)29)7-10-20(16)26/h1-12,26H,13H2,(H,24,27).
What are the key properties of 4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide has a molecular weight of 470.28 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 171131713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).