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

C27H29ClN2O7S — CID 139988237

IUPAC3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride
SMILESCOc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccc(S(C)(=O)=O)cc4)c3)n(C)c2c1.Cl
InChIInChI=1S/C27H28N2O7S.ClH/c1-29-24-14-20(34-2)9-12-23(24)28-26(29)17-35-21-8-6-19(7-13-27(30)31)25(15-21)36-16-18-4-10-22(11-5-18)37(3,32)33;/h4-6,8-12,14-15H,7,13,16-17H2,1-3H3,(H,30,31);1H
InChIKeyBZLKQHXEPFPXRG-UHFFFAOYSA-N
MW561.06 g/mol
LogP4.58
Rot. Bonds11

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

3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride (PubChem CID 139988237) has the molecular formula C27H29ClN2O7S and a molecular weight of 561.06 g/mol. Its IUPAC name is 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride
PubChem CID139988237
Molecular FormulaC27H29ClN2O7S
Molecular Weight561.06 g/mol
Exact Mass560.14
IUPAC Name3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride
SMILESCOc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccc(S(C)(=O)=O)cc4)c3)n(C)c2c1.Cl
InChIInChI=1S/C27H28N2O7S.ClH/c1-29-24-14-20(34-2)9-12-23(24)28-26(29)17-35-21-8-6-19(7-13-27(30)31)25(15-21)36-16-18-4-10-22(11-5-18)37(3,32)33;/h4-6,8-12,14-15H,7,13,16-17H2,1-3H3,(H,30,31);1H
InChIKeyBZLKQHXEPFPXRG-UHFFFAOYSA-N
XLogP4.58
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.06
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride (CID 139988237) is 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride is COc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccc(S(C)(=O)=O)cc4)c3)n(C)c2c1.Cl.
What is the InChIKey of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride?
The InChIKey is BZLKQHXEPFPXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S.ClH/c1-29-24-14-20(34-2)9-12-23(24)28-26(29)17-35-21-8-6-19(7-13-27(30)31)25(15-21)36-16-18-4-10-22(11-5-18)37(3,32)33;/h4-6,8-12,14-15H,7,13,16-17H2,1-3H3,(H,30,31);1H.
What are the key properties of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride?
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride has a molecular weight of 561.06 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(4-methylsulfonylphenyl)methoxy]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 139988237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).