4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid

C22H17BrN2O4 — CID 59874737

IUPAC4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2nc3ccccc3[nH]2)c(OCc2ccccc2Br)c1
InChIInChI=1S/C22H17BrN2O4/c23-16-6-2-1-5-15(16)12-28-20-11-14(22(26)27)9-10-19(20)29-13-21-24-17-7-3-4-8-18(17)25-21/h1-11H,12-13H2,(H,24,25)(H,26,27)
InChIKeyYSTXQSNGYPLAJG-UHFFFAOYSA-N
MW453.29 g/mol
LogP5.18
Rot. Bonds7

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

4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid (PubChem CID 59874737) has the molecular formula C22H17BrN2O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid
PubChem CID59874737
Molecular FormulaC22H17BrN2O4
Molecular Weight453.29 g/mol
Exact Mass452.04
IUPAC Name4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2nc3ccccc3[nH]2)c(OCc2ccccc2Br)c1
InChIInChI=1S/C22H17BrN2O4/c23-16-6-2-1-5-15(16)12-28-20-11-14(22(26)27)9-10-19(20)29-13-21-24-17-7-3-4-8-18(17)25-21/h1-11H,12-13H2,(H,24,25)(H,26,27)
InChIKeyYSTXQSNGYPLAJG-UHFFFAOYSA-N
XLogP5.18
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.29
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-[(2-bromophenyl)methoxy]benzoic acid
CID 43379750
3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid
CID 59874782
2-[(2,4-dichlorophenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 24812205
4-(1H-benzimidazol-2-ylmethoxy)-3-[2-[(4-bromo-2-fluorophenyl)methyl]cyclopropyl]benzoic acid
CID 142026290
4-(1H-benzimidazol-2-ylmethoxy)-N-benzyl-3-[(2,4-dichlorophenyl)methoxy]benzamide
CID 59874743
3-[(2,4-difluorophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid
CID 59049847
4-(1H-benzimidazol-2-ylmethoxy)-N-(cyclopropylmethyl)-3-[(2,4-dichlorophenyl)methoxy]benzamide
CID 59874735
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-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid
CID 59886987
4-(1H-benzimidazol-2-ylmethoxy)benzamide
CID 142600756
2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid
CID 112603089

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid?
The IUPAC name of 4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid (CID 59874737) is 4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid?
The canonical SMILES for 4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid is O=C(O)c1ccc(OCc2nc3ccccc3[nH]2)c(OCc2ccccc2Br)c1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid?
The InChIKey is YSTXQSNGYPLAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O4/c23-16-6-2-1-5-15(16)12-28-20-11-14(22(26)27)9-10-19(20)29-13-21-24-17-7-3-4-8-18(17)25-21/h1-11H,12-13H2,(H,24,25)(H,26,27).
What are the key properties of 4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid?
4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid has a molecular weight of 453.29 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid is sourced from PubChem (CID 59874737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).