4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol

C22H16BrN3O3 — CID 3511707

IUPAC4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol
SMILESCc1ccc2nc(-c3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3O)[nH]c2c1
InChIInChI=1S/C22H16BrN3O3/c1-12-2-4-17-18(6-12)26-22(25-17)15-8-14(3-5-19(15)27)24-10-13-7-20-21(9-16(13)23)29-11-28-20/h2-10,27H,11H2,1H3,(H,25,26)/b24-10+
InChIKeyFPWSBYQWMUYDOI-YSURURNPSA-N
MW450.29 g/mol
LogP5.49
Rot. Bonds3

About 4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol

4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol (PubChem CID 3511707) has the molecular formula C22H16BrN3O3 and a molecular weight of 450.29 g/mol. Its IUPAC name is 4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol.

Molecular Properties

Compound Name4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol
PubChem CID3511707
Molecular FormulaC22H16BrN3O3
Molecular Weight450.29 g/mol
Exact Mass449.04
IUPAC Name4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol
SMILESCc1ccc2nc(-c3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3O)[nH]c2c1
InChIInChI=1S/C22H16BrN3O3/c1-12-2-4-17-18(6-12)26-22(25-17)15-8-14(3-5-19(15)27)24-10-13-7-20-21(9-16(13)23)29-11-28-20/h2-10,27H,11H2,1H3,(H,25,26)/b24-10+
InChIKeyFPWSBYQWMUYDOI-YSURURNPSA-N
XLogP5.49
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.29
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)acrylonitrile
CID 5291591
2-(1H-benzimidazol-2-yl)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 2858224
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2858816
2-(2-bromo-4,5-dimethoxyphenyl)-1H-benzimidazole
CID 132585889
2-(2-bromo-4,5-dimethoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 145964657
2-(2-bromo-4,5-dimethoxyphenyl)-6-fluoro-1H-benzimidazole
CID 145973048
3-bromo-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-methoxyphenol
CID 145976642
2-(1H-benzimidazol-2-yl)-3-bromo-6-methoxyphenol
CID 145978009
3-bromo-2-(6-fluoro-1H-benzimidazol-2-yl)-6-methoxyphenol
CID 145978271
Cambridge id 5656995
CID 5290851
2-[(E)-{[3-(1H-benzimidazol-2-yl)phenyl]imino}methyl]-3,4-dibromo-6-methoxyphenol
CID 1717977
2-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-5-bromo-1H-benzimidazole
CID 44244236

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol?
The IUPAC name of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol (CID 3511707) is 4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol.
What is the SMILES notation for 4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol?
The canonical SMILES for 4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol is Cc1ccc2nc(-c3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3O)[nH]c2c1.
What is the InChIKey of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol?
The InChIKey is FPWSBYQWMUYDOI-YSURURNPSA-N. The full InChI is InChI=1S/C22H16BrN3O3/c1-12-2-4-17-18(6-12)26-22(25-17)15-8-14(3-5-19(15)27)24-10-13-7-20-21(9-16(13)23)29-11-28-20/h2-10,27H,11H2,1H3,(H,25,26)/b24-10+.
What are the key properties of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol?
4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol has a molecular weight of 450.29 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(6-methyl-1H-benzimidazol-2-yl)phenol is sourced from PubChem (CID 3511707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).