3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid

C23H19BrN2O4 — CID 59874782

IUPAC3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid
SMILESCc1ccc2nc(COc3ccc(C(=O)O)cc3OCc3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C23H19BrN2O4/c1-14-2-8-18-19(10-14)26-22(25-18)13-30-20-9-5-16(23(27)28)11-21(20)29-12-15-3-6-17(24)7-4-15/h2-11H,12-13H2,1H3,(H,25,26)(H,27,28)
InChIKeyHAEGQUMBTMYRNT-UHFFFAOYSA-N
MW467.32 g/mol
LogP5.49
Rot. Bonds7

About 3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid

3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid (PubChem CID 59874782) has the molecular formula C23H19BrN2O4 and a molecular weight of 467.32 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid
PubChem CID59874782
Molecular FormulaC23H19BrN2O4
Molecular Weight467.32 g/mol
Exact Mass466.05
IUPAC Name3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid
SMILESCc1ccc2nc(COc3ccc(C(=O)O)cc3OCc3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C23H19BrN2O4/c1-14-2-8-18-19(10-14)26-22(25-18)13-30-20-9-5-16(23(27)28)11-21(20)29-12-15-3-6-17(24)7-4-15/h2-11H,12-13H2,1H3,(H,25,26)(H,27,28)
InChIKeyHAEGQUMBTMYRNT-UHFFFAOYSA-N
XLogP5.49
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.32
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid
CID 59886987
3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid
CID 59049847
2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid
CID 59874737
2-[(2,4-dichlorophenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 24812205
2-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6-methyl-1H-benzimidazole
CID 19224790
(Z)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126379362
4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-methylphenyl)methoxy]benzoic acid;3-[(4-bromo-2-fluorophenyl)methoxy]-4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]benzoic acid;3-[(4-bromo-2-fluorophenyl)methoxy]-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]benzoic acid;3-[(4-chlorophenyl)methoxy]-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]benzoic acid;3-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1H-benzimidazol-2-yl)methoxy]benzoic acid
CID 91224186
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid
CID 112603089
2-[(4-chloronaphthalen-1-yl)oxymethyl]-6-methyl-1H-benzimidazole
CID 139950745

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid?
The IUPAC name of 3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid (CID 59874782) is 3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid?
The canonical SMILES for 3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid is Cc1ccc2nc(COc3ccc(C(=O)O)cc3OCc3ccc(Br)cc3)[nH]c2c1.
What is the InChIKey of 3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid?
The InChIKey is HAEGQUMBTMYRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O4/c1-14-2-8-18-19(10-14)26-22(25-18)13-30-20-9-5-16(23(27)28)11-21(20)29-12-15-3-6-17(24)7-4-15/h2-11H,12-13H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid?
3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid has a molecular weight of 467.32 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid is sourced from PubChem (CID 59874782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).