3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride

C22H17Cl2FN2O4 — CID 68661800

IUPAC3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride
SMILESCl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C22H16ClFN2O4.ClH/c1-26-20-11-16(30-15-5-7-18(24)17(23)10-15)6-8-19(20)25-21(26)12-29-14-4-2-3-13(9-14)22(27)28;/h2-11H,12H2,1H3,(H,27,28);1H
InChIKeyYUVHMSOLWCNCDO-UHFFFAOYSA-N
MW463.29 g/mol
LogP5.86
Rot. Bonds6

About 3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride

3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride (PubChem CID 68661800) has the molecular formula C22H17Cl2FN2O4 and a molecular weight of 463.29 g/mol. Its IUPAC name is 3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride
PubChem CID68661800
Molecular FormulaC22H17Cl2FN2O4
Molecular Weight463.29 g/mol
Exact Mass462.05
IUPAC Name3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride
SMILESCl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C22H16ClFN2O4.ClH/c1-26-20-11-16(30-15-5-7-18(24)17(23)10-15)6-8-19(20)25-21(26)12-29-14-4-2-3-13(9-14)22(27)28;/h2-11H,12H2,1H3,(H,27,28);1H
InChIKeyYUVHMSOLWCNCDO-UHFFFAOYSA-N
XLogP5.86
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.29
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride?
The IUPAC name of 3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride (CID 68661800) is 3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride is Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)c(Cl)c3)cc21.
What is the InChIKey of 3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride?
The InChIKey is YUVHMSOLWCNCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4.ClH/c1-26-20-11-16(30-15-5-7-18(24)17(23)10-15)6-8-19(20)25-21(26)12-29-14-4-2-3-13(9-14)22(27)28;/h2-11H,12H2,1H3,(H,27,28);1H.
What are the key properties of 3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride?
3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride has a molecular weight of 463.29 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-chloro-4-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride is sourced from PubChem (CID 68661800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).