3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid

C21H16ClN3O4 — CID 46908722

IUPAC3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncccc3Cl)cc21
InChIInChI=1S/C21H16ClN3O4/c1-25-18-11-15(29-20-16(22)6-3-9-23-20)7-8-17(18)24-19(25)12-28-14-5-2-4-13(10-14)21(26)27/h2-11H,12H2,1H3,(H,26,27)
InChIKeyMIHFZZGBSUWEDE-UHFFFAOYSA-N
MW409.83 g/mol
LogP4.69
Rot. Bonds6

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

3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 46908722) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is 3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
PubChem CID46908722
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC Name3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncccc3Cl)cc21
InChIInChI=1S/C21H16ClN3O4/c1-25-18-11-15(29-20-16(22)6-3-9-23-20)7-8-17(18)24-19(25)12-28-14-5-2-4-13(10-14)21(26)27/h2-11H,12H2,1H3,(H,26,27)
InChIKeyMIHFZZGBSUWEDE-UHFFFAOYSA-N
XLogP4.69
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (CID 46908722) is 3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncccc3Cl)cc21.
What is the InChIKey of 3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is MIHFZZGBSUWEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c1-25-18-11-15(29-20-16(22)6-3-9-23-20)7-8-17(18)24-19(25)12-28-14-5-2-4-13(10-14)21(26)27/h2-11H,12H2,1H3,(H,26,27).
What are the key properties of 3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 409.83 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(3-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 46908722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).