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

C26H25Cl3N2O5 — CID 139988101

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

3-[2-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid;hydrochloride (PubChem CID 139988101) has the molecular formula C26H25Cl3N2O5 and a molecular weight of 551.85 g/mol. Its IUPAC name is 3-[2-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid;hydrochloride
• PubChem CID: 139988101
• Molecular Formula: C26H25Cl3N2O5
• Molecular Weight: 551.85 g/mol
• Exact Mass: 550.08
• IUPAC Name: 3-[2-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid;hydrochloride
• SMILES: COc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccc(Cl)cc4Cl)c3)n(C)c2c1.Cl
• InChI: InChI=1S/C26H24Cl2N2O5.ClH/c1-30-23-12-19(33-2)8-9-22(23)29-25(30)15-34-20-7-4-16(5-10-26(31)32)24(13-20)35-14-17-3-6-18(27)11-21(17)28;/h3-4,6-9,11-13H,5,10,14-15H2,1-2H3,(H,31,32);1H
• InChIKey: CQZRYIMHPYUIMQ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 82.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.85
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid;hydrochloride?

The IUPAC name of 3-[2-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid;hydrochloride (CID 139988101) is 3-[2-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[2-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid;hydrochloride?

The canonical SMILES for 3-[2-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid;hydrochloride is COc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccc(Cl)cc4Cl)c3)n(C)c2c1.Cl.

What is the InChIKey of 3-[2-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid;hydrochloride?

The InChIKey is CQZRYIMHPYUIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O5.ClH/c1-30-23-12-19(33-2)8-9-22(23)29-25(30)15-34-20-7-4-16(5-10-26(31)32)24(13-20)35-14-17-3-6-18(27)11-21(17)28;/h3-4,6-9,11-13H,5,10,14-15H2,1-2H3,(H,31,32);1H.

What are the key properties of 3-[2-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid;hydrochloride?

3-[2-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid;hydrochloride has a molecular weight of 551.85 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2,4-dichlorophenyl)methoxy]-4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 139988101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).