7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol

C23H21BrN2O4 — CID 67700012

IUPAC7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol
SMILESCOc1cc(-c2nc3c(Cc4ccccc4Br)cc(O)cc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C23H21BrN2O4/c1-28-19-10-15(11-20(29-2)22(19)30-3)23-25-18-12-16(27)9-14(21(18)26-23)8-13-6-4-5-7-17(13)24/h4-7,9-12,27H,8H2,1-3H3,(H,25,26)
InChIKeyHZZLVKUOWHNBJB-UHFFFAOYSA-N
MW469.34 g/mol
LogP5.31
Rot. Bonds6

About 7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol

7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol (PubChem CID 67700012) has the molecular formula C23H21BrN2O4 and a molecular weight of 469.34 g/mol. Its IUPAC name is 7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol
PubChem CID67700012
Molecular FormulaC23H21BrN2O4
Molecular Weight469.34 g/mol
Exact Mass468.07
IUPAC Name7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol
SMILESCOc1cc(-c2nc3c(Cc4ccccc4Br)cc(O)cc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C23H21BrN2O4/c1-28-19-10-15(11-20(29-2)22(19)30-3)23-25-18-12-16(27)9-14(21(18)26-23)8-13-6-4-5-7-17(13)24/h4-7,9-12,27H,8H2,1-3H3,(H,25,26)
InChIKeyHZZLVKUOWHNBJB-UHFFFAOYSA-N
XLogP5.31
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.34
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol?
The IUPAC name of 7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol (CID 67700012) is 7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol.
What is the SMILES notation for 7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol?
The canonical SMILES for 7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol is COc1cc(-c2nc3c(Cc4ccccc4Br)cc(O)cc3[nH]2)cc(OC)c1OC.
What is the InChIKey of 7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol?
The InChIKey is HZZLVKUOWHNBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O4/c1-28-19-10-15(11-20(29-2)22(19)30-3)23-25-18-12-16(27)9-14(21(18)26-23)8-13-6-4-5-7-17(13)24/h4-7,9-12,27H,8H2,1-3H3,(H,25,26).
What are the key properties of 7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol?
7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol has a molecular weight of 469.34 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol is sourced from PubChem (CID 67700012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).