3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride

C22H19ClN2O4 — CID 68661771

IUPAC3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride
SMILESCl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C22H18N2O4.ClH/c1-24-20-13-18(28-16-7-3-2-4-8-16)10-11-19(20)23-21(24)14-27-17-9-5-6-15(12-17)22(25)26;/h2-13H,14H2,1H3,(H,25,26);1H
InChIKeyVWLICAPZSPPLMC-UHFFFAOYSA-N
MW410.86 g/mol
LogP5.06
Rot. Bonds6

About 3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride

3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride (PubChem CID 68661771) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride
PubChem CID68661771
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride
SMILESCl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C22H18N2O4.ClH/c1-24-20-13-18(28-16-7-3-2-4-8-16)10-11-19(20)23-21(24)14-27-17-9-5-6-15(12-17)22(25)26;/h2-13H,14H2,1H3,(H,25,26);1H
InChIKeyVWLICAPZSPPLMC-UHFFFAOYSA-N
XLogP5.06
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.86
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride?
The IUPAC name of 3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride (CID 68661771) is 3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride?
The canonical SMILES for 3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride is Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3)cc21.
What is the InChIKey of 3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride?
The InChIKey is VWLICAPZSPPLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4.ClH/c1-24-20-13-18(28-16-7-3-2-4-8-16)10-11-19(20)23-21(24)14-27-17-9-5-6-15(12-17)22(25)26;/h2-13H,14H2,1H3,(H,25,26);1H.
What are the key properties of 3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride?
3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride has a molecular weight of 410.86 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid;hydrochloride is sourced from PubChem (CID 68661771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).