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

C22H16ClFN2O4 — CID 25115504

IUPAC3-[[6-(4-chloro-3-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)c(F)c3)cc21
InChIInChI=1S/C22H16ClFN2O4/c1-26-20-11-16(30-15-5-7-17(23)18(24)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)
InChIKeyQCDBYUFGXWPSLV-UHFFFAOYSA-N
MW426.83 g/mol
LogP5.44
Rot. Bonds6

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

3-[[6-(4-chloro-3-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 25115504) has the molecular formula C22H16ClFN2O4 and a molecular weight of 426.83 g/mol. Its IUPAC name is 3-[[6-(4-chloro-3-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-(4-chloro-3-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
PubChem CID25115504
Molecular FormulaC22H16ClFN2O4
Molecular Weight426.83 g/mol
Exact Mass426.08
IUPAC Name3-[[6-(4-chloro-3-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)c(F)c3)cc21
InChIInChI=1S/C22H16ClFN2O4/c1-26-20-11-16(30-15-5-7-17(23)18(24)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)
InChIKeyQCDBYUFGXWPSLV-UHFFFAOYSA-N
XLogP5.44
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.83
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chloro-3-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-(4-chloro-3-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (CID 25115504) is 3-[[6-(4-chloro-3-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-(4-chloro-3-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-(4-chloro-3-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)c(F)c3)cc21.
What is the InChIKey of 3-[[6-(4-chloro-3-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is QCDBYUFGXWPSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4/c1-26-20-11-16(30-15-5-7-17(23)18(24)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).
What are the key properties of 3-[[6-(4-chloro-3-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
3-[[6-(4-chloro-3-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 426.83 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-chloro-3-fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 25115504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).