3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid

C19H20N2O4 — CID 1120298

IUPAC3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
SMILESCc1cc2ncn(C[C@@H](O)COc3cccc(C(=O)O)c3)c2cc1C
InChIInChI=1S/C19H20N2O4/c1-12-6-17-18(7-13(12)2)21(11-20-17)9-15(22)10-25-16-5-3-4-14(8-16)19(23)24/h3-8,11,15,22H,9-10H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyJWIVYIDXVXMFEQ-OAHLLOKOSA-N
MW340.38 g/mol
LogP2.79
Rot. Bonds6

About 3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid

3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid (PubChem CID 1120298) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid.

Molecular Properties

Compound Name3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
PubChem CID1120298
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
SMILESCc1cc2ncn(C[C@@H](O)COc3cccc(C(=O)O)c3)c2cc1C
InChIInChI=1S/C19H20N2O4/c1-12-6-17-18(7-13(12)2)21(11-20-17)9-15(22)10-25-16-5-3-4-14(8-16)19(23)24/h3-8,11,15,22H,9-10H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyJWIVYIDXVXMFEQ-OAHLLOKOSA-N
XLogP2.79
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 3130415
1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 17472921
1-[4-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 25352629
4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzamide
CID 109415206
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 766433
(2R)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 742001
4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile
CID 18087059
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 52501696
3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid
CID 35140762
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
CID 93020031
ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate
CID 82775981
(2R)-1-(2,4-dichlorophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 51873051

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The IUPAC name of 3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid (CID 1120298) is 3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid.
What is the SMILES notation for 3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The canonical SMILES for 3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid is Cc1cc2ncn(C[C@@H](O)COc3cccc(C(=O)O)c3)c2cc1C.
What is the InChIKey of 3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The InChIKey is JWIVYIDXVXMFEQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12-6-17-18(7-13(12)2)21(11-20-17)9-15(22)10-25-16-5-3-4-14(8-16)19(23)24/h3-8,11,15,22H,9-10H2,1-2H3,(H,23,24)/t15-/m1/s1.
What are the key properties of 3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid is sourced from PubChem (CID 1120298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).