3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride

C33H33ClN2O6 — CID 139987981

IUPAC3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride
SMILESCOc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccc(OCc5ccccc5)cc4)c3)n(C)c2c1.Cl
InChIInChI=1S/C33H32N2O6.ClH/c1-35-30-18-27(38-2)15-16-29(30)34-32(35)22-40-28-14-10-25(11-17-33(36)37)31(19-28)41-21-24-8-12-26(13-9-24)39-20-23-6-4-3-5-7-23;/h3-10,12-16,18-19H,11,17,20-22H2,1-2H3,(H,36,37);1H
InChIKeyDDILPNDHWPXPAN-UHFFFAOYSA-N
MW589.09 g/mol
LogP6.76
Rot. Bonds13

About 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride

3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride (PubChem CID 139987981) has the molecular formula C33H33ClN2O6 and a molecular weight of 589.09 g/mol. Its IUPAC name is 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride
PubChem CID139987981
Molecular FormulaC33H33ClN2O6
Molecular Weight589.09 g/mol
Exact Mass588.20
IUPAC Name3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride
SMILESCOc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccc(OCc5ccccc5)cc4)c3)n(C)c2c1.Cl
InChIInChI=1S/C33H32N2O6.ClH/c1-35-30-18-27(38-2)15-16-29(30)34-32(35)22-40-28-14-10-25(11-17-33(36)37)31(19-28)41-21-24-8-12-26(13-9-24)39-20-23-6-4-3-5-7-23;/h3-10,12-16,18-19H,11,17,20-22H2,1-2H3,(H,36,37);1H
InChIKeyDDILPNDHWPXPAN-UHFFFAOYSA-N
XLogP6.76
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-(pyridin-4-ylmethoxy)phenyl]propanoic acid
CID 139988013
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride
CID 139988237
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(2-propan-2-ylphenyl)methoxy]phenyl]propanoic acid;hydrochloride
CID 139988071
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-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
3-[4-[2-[6-[(3-aminophenyl)methoxy]-1-methylbenzimidazol-2-yl]ethoxy]-2-[(4-chlorophenyl)methoxy]phenyl]propanoic acid
CID 139988097
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-(3-phenylprop-2-enoxy)phenyl]propanoate
CID 139988145
ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate
CID 139988251
2,4-dimethoxy-1-[3-[2-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyphenyl]propyl]benzene
CID 139826525
3-[[6-(3-methoxyphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661491

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride (CID 139987981) is 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride is COc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccc(OCc5ccccc5)cc4)c3)n(C)c2c1.Cl.
What is the InChIKey of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride?
The InChIKey is DDILPNDHWPXPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6.ClH/c1-35-30-18-27(38-2)15-16-29(30)34-32(35)22-40-28-14-10-25(11-17-33(36)37)31(19-28)41-21-24-8-12-26(13-9-24)39-20-23-6-4-3-5-7-23;/h3-10,12-16,18-19H,11,17,20-22H2,1-2H3,(H,36,37);1H.
What are the key properties of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride?
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride has a molecular weight of 589.09 g/mol, XLogP of 6.76, 13 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-[(4-phenylmethoxyphenyl)methoxy]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 139987981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).