3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid

C25H25N3O5 — CID 139988013

IUPAC3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid
SMILESCOc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccncc4)c3)n(C)c2c1
InChIInChI=1S/C25H25N3O5/c1-28-22-13-19(31-2)6-7-21(22)27-24(28)16-32-20-5-3-18(4-8-25(29)30)23(14-20)33-15-17-9-11-26-12-10-17/h3,5-7,9-14H,4,8,15-16H2,1-2H3,(H,29,30)
InChIKeyGKLCLUGJINAWPL-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.15
Rot. Bonds10

About 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid

3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid (PubChem CID 139988013) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid
PubChem CID139988013
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid
SMILESCOc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccncc4)c3)n(C)c2c1
InChIInChI=1S/C25H25N3O5/c1-28-22-13-19(31-2)6-7-21(22)27-24(28)16-32-20-5-3-18(4-8-25(29)30)23(14-20)33-15-17-9-11-26-12-10-17/h3,5-7,9-14H,4,8,15-16H2,1-2H3,(H,29,30)
InChIKeyGKLCLUGJINAWPL-UHFFFAOYSA-N
XLogP4.15
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride
CID 139987981
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride
CID 139988237
3-[2-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid;hydrochloride
CID 139988101
3-[2-[(5-chlorothiophen-2-yl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid
CID 139987973
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(2-propan-2-ylphenyl)methoxy]phenyl]propanoic acid;hydrochloride
CID 139988071
3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoic acid
CID 139988266
ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate
CID 139988251
3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid
CID 139988097
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(3-phenylprop-2-enoxy)phenyl]propanoate
CID 139988145
3-[[6-(3-methoxyphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661491
ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate
CID 139988127

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid (CID 139988013) is 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid is COc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccncc4)c3)n(C)c2c1.
What is the InChIKey of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid?
The InChIKey is GKLCLUGJINAWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-28-22-13-19(31-2)6-7-21(22)27-24(28)16-32-20-5-3-18(4-8-25(29)30)23(14-20)33-15-17-9-11-26-12-10-17/h3,5-7,9-14H,4,8,15-16H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid?
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid has a molecular weight of 447.49 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 139988013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).