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

C23H19ClN2O4 — CID 59886987

IUPAC4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid
SMILESCc1ccc(COc2cc(C(=O)O)ccc2OCc2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C23H19ClN2O4/c1-14-2-4-15(5-3-14)12-29-21-10-16(23(27)28)6-9-20(21)30-13-22-25-18-8-7-17(24)11-19(18)26-22/h2-11H,12-13H2,1H3,(H,25,26)(H,27,28)
InChIKeyDNGTWOIEBOKNPQ-UHFFFAOYSA-N
MW422.87 g/mol
LogP5.38
Rot. Bonds7

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

4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid (PubChem CID 59886987) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is 4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid
PubChem CID59886987
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid
SMILESCc1ccc(COc2cc(C(=O)O)ccc2OCc2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C23H19ClN2O4/c1-14-2-4-15(5-3-14)12-29-21-10-16(23(27)28)6-9-20(21)30-13-22-25-18-8-7-17(24)11-19(18)26-22/h2-11H,12-13H2,1H3,(H,25,26)(H,27,28)
InChIKeyDNGTWOIEBOKNPQ-UHFFFAOYSA-N
XLogP5.38
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.87
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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
6-chloro-2-[(2-methylphenoxy)methyl]-1H-benzimidazole
CID 26820083
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
3-[(2,4-dichlorophenyl)methoxy]-4-[2-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]benzoic acid
CID 142026207
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid
CID 59874737
2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid
CID 112603089
4-(1H-benzimidazol-2-ylmethoxy)-N-benzyl-3-[(2,4-dichlorophenyl)methoxy]benzamide
CID 59874743

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid?
The IUPAC name of 4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid (CID 59886987) is 4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid.
What is the SMILES notation for 4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid?
The canonical SMILES for 4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid is Cc1ccc(COc2cc(C(=O)O)ccc2OCc2nc3ccc(Cl)cc3[nH]2)cc1.
What is the InChIKey of 4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid?
The InChIKey is DNGTWOIEBOKNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c1-14-2-4-15(5-3-14)12-29-21-10-16(23(27)28)6-9-20(21)30-13-22-25-18-8-7-17(24)11-19(18)26-22/h2-11H,12-13H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid?
4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid has a molecular weight of 422.87 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-[(4-methylphenyl)methoxy]benzoic acid is sourced from PubChem (CID 59886987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).