3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid

C21H15Cl2N3O4 — CID 46908817

IUPAC3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncc(Cl)cc3Cl)cc21
InChIInChI=1S/C21H15Cl2N3O4/c1-26-18-9-15(30-20-16(23)8-13(22)10-24-20)5-6-17(18)25-19(26)11-29-14-4-2-3-12(7-14)21(27)28/h2-10H,11H2,1H3,(H,27,28)
InChIKeyCFGZHSZSHNMRQR-UHFFFAOYSA-N
MW444.27 g/mol
LogP5.34
Rot. Bonds6

About 3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid

3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 46908817) has the molecular formula C21H15Cl2N3O4 and a molecular weight of 444.27 g/mol. Its IUPAC name is 3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
PubChem CID46908817
Molecular FormulaC21H15Cl2N3O4
Molecular Weight444.27 g/mol
Exact Mass443.04
IUPAC Name3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncc(Cl)cc3Cl)cc21
InChIInChI=1S/C21H15Cl2N3O4/c1-26-18-9-15(30-20-16(23)8-13(22)10-24-20)5-6-17(18)25-19(26)11-29-14-4-2-3-12(7-14)21(27)28/h2-10H,11H2,1H3,(H,27,28)
InChIKeyCFGZHSZSHNMRQR-UHFFFAOYSA-N
XLogP5.34
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.27
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (CID 46908817) is 3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncc(Cl)cc3Cl)cc21.
What is the InChIKey of 3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is CFGZHSZSHNMRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O4/c1-26-18-9-15(30-20-16(23)8-13(22)10-24-20)5-6-17(18)25-19(26)11-29-14-4-2-3-12(7-14)21(27)28/h2-10H,11H2,1H3,(H,27,28).
What are the key properties of 3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 444.27 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(3,5-dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 46908817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).