3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid

C23H21N3O5 — CID 162659595

IUPAC3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCOc1cc(Oc2cc(C)c3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
InChIInChI=1S/C23H21N3O5/c1-14-9-18(31-17-7-8-24-21(12-17)29-3)11-19-22(14)25-20(26(19)2)13-30-16-6-4-5-15(10-16)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)
InChIKeyPPRIFTCIRPNLJT-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.35
Rot. Bonds7

About 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid

3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 162659595) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid
PubChem CID162659595
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCOc1cc(Oc2cc(C)c3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
InChIInChI=1S/C23H21N3O5/c1-14-9-18(31-17-7-8-24-21(12-17)29-3)11-19-22(14)25-20(26(19)2)13-30-16-6-4-5-15(10-16)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)
InChIKeyPPRIFTCIRPNLJT-UHFFFAOYSA-N
XLogP4.35
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid (CID 162659595) is 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid is COc1cc(Oc2cc(C)c3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1.
What is the InChIKey of 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is PPRIFTCIRPNLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-14-9-18(31-17-7-8-24-21(12-17)29-3)11-19-22(14)25-20(26(19)2)13-30-16-6-4-5-15(10-16)23(27)28/h4-12H,13H2,1-3H3,(H,27,28).
What are the key properties of 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid?
3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 419.44 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1,4-dimethylbenzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 162659595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).