2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide

C21H15Br3N2O3 — CID 3717476

IUPAC2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide
SMILESCOc1cc(Br)c(Br)c(/C=N/c2cccc(NC(=O)c3ccccc3Br)c2)c1O
InChIInChI=1S/C21H15Br3N2O3/c1-29-18-10-17(23)19(24)15(20(18)27)11-25-12-5-4-6-13(9-12)26-21(28)14-7-2-3-8-16(14)22/h2-11,27H,1H3,(H,26,28)/b25-11+
InChIKeyBPYAQJOKAIULHI-OPEKNORGSA-N
MW583.07 g/mol
LogP6.69
Rot. Bonds5

About 2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide

2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide (PubChem CID 3717476) has the molecular formula C21H15Br3N2O3 and a molecular weight of 583.07 g/mol. Its IUPAC name is 2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide
PubChem CID3717476
Molecular FormulaC21H15Br3N2O3
Molecular Weight583.07 g/mol
Exact Mass579.86
IUPAC Name2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide
SMILESCOc1cc(Br)c(Br)c(/C=N/c2cccc(NC(=O)c3ccccc3Br)c2)c1O
InChIInChI=1S/C21H15Br3N2O3/c1-29-18-10-17(23)19(24)15(20(18)27)11-25-12-5-4-6-13(9-12)26-21(28)14-7-2-3-8-16(14)22/h2-11,27H,1H3,(H,26,28)/b25-11+
InChIKeyBPYAQJOKAIULHI-OPEKNORGSA-N
XLogP6.69
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.07
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-anilinophenyl)iminomethyl]-3,4-dibromo-6-methoxyphenol
CID 171981143
N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide
CID 3342367
5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 4600415
methyl N-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 4598161
methyl N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 136747503
N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 135578539
N-(4-amino-3-methoxyphenyl)-2-bromobenzamide
CID 61240435
N-[4-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]phenyl]-3-methylbenzamide
CID 3100006
2-bromo-N-(3-methylphenyl)benzamide
CID 532187
2-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135922466
N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 139301914
N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 136793261

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide (CID 3717476) is 2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide is COc1cc(Br)c(Br)c(/C=N/c2cccc(NC(=O)c3ccccc3Br)c2)c1O.
What is the InChIKey of 2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide?
The InChIKey is BPYAQJOKAIULHI-OPEKNORGSA-N. The full InChI is InChI=1S/C21H15Br3N2O3/c1-29-18-10-17(23)19(24)15(20(18)27)11-25-12-5-4-6-13(9-12)26-21(28)14-7-2-3-8-16(14)22/h2-11,27H,1H3,(H,26,28)/b25-11+.
What are the key properties of 2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide?
2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide has a molecular weight of 583.07 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide is sourced from PubChem (CID 3717476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).