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

C29H33ClN2O5 — CID 139988071

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

3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(2-propan-2-ylphenyl)methoxy]phenyl]propanoic acid;hydrochloride (PubChem CID 139988071) has the molecular formula C29H33ClN2O5 and a molecular weight of 525.05 g/mol. Its IUPAC name is 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(2-propan-2-ylphenyl)methoxy]phenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(2-propan-2-ylphenyl)methoxy]phenyl]propanoic acid;hydrochloride
• PubChem CID: 139988071
• Molecular Formula: C29H33ClN2O5
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.21
• IUPAC Name: 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(2-propan-2-ylphenyl)methoxy]phenyl]propanoic acid;hydrochloride
• SMILES: COc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccccc4C(C)C)c3)n(C)c2c1.Cl
• InChI: InChI=1S/C29H32N2O5.ClH/c1-19(2)24-8-6-5-7-21(24)17-36-27-16-23(11-9-20(27)10-14-29(32)33)35-18-28-30-25-13-12-22(34-4)15-26(25)31(28)3;/h5-9,11-13,15-16,19H,10,14,17-18H2,1-4H3,(H,32,33);1H
• InChIKey: VKEOVTKMGDFWSJ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 82.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(2-propan-2-ylphenyl)methoxy]phenyl]propanoic acid;hydrochloride (CID 139988071) is 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(2-propan-2-ylphenyl)methoxy]phenyl]propanoic acid;hydrochloride.

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

The canonical SMILES for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(2-propan-2-ylphenyl)methoxy]phenyl]propanoic acid;hydrochloride is COc1ccc2nc(COc3ccc(CCC(=O)O)c(OCc4ccccc4C(C)C)c3)n(C)c2c1.Cl.

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

The InChIKey is VKEOVTKMGDFWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5.ClH/c1-19(2)24-8-6-5-7-21(24)17-36-27-16-23(11-9-20(27)10-14-29(32)33)35-18-28-30-25-13-12-22(34-4)15-26(25)31(28)3;/h5-9,11-13,15-16,19H,10,14,17-18H2,1-4H3,(H,32,33);1H.

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

3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(2-propan-2-ylphenyl)methoxy]phenyl]propanoic acid;hydrochloride has a molecular weight of 525.05 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(2-propan-2-ylphenyl)methoxy]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 139988071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).