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

C19H20N2O4 — CID 2876570

IUPAC2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
SMILESCc1cc2ncn(CC(O)COc3ccccc3C(=O)O)c2cc1C
InChIInChI=1S/C19H20N2O4/c1-12-7-16-17(8-13(12)2)21(11-20-16)9-14(22)10-25-18-6-4-3-5-15(18)19(23)24/h3-8,11,14,22H,9-10H2,1-2H3,(H,23,24)
InChIKeyQAJNMBNKWMZQCZ-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.79
Rot. Bonds6

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

2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid (PubChem CID 2876570) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
PubChem CID2876570
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
SMILESCc1cc2ncn(CC(O)COc3ccccc3C(=O)O)c2cc1C
InChIInChI=1S/C19H20N2O4/c1-12-7-16-17(8-13(12)2)21(11-20-16)9-14(22)10-25-18-6-4-3-5-15(18)19(23)24/h3-8,11,14,22H,9-10H2,1-2H3,(H,23,24)
InChIKeyQAJNMBNKWMZQCZ-UHFFFAOYSA-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

5-Substituted 1-Phenylbenzimidazole 42
CID 5328532
KW-3635
CID 23673318
KW-3635 free acid
CID 5311396
11-[2-(5-Methyl-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 9978044
11-[2-(4,5-Dimethyl-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 9978920
(E)-11-[2-[5-(Trifluoromethyl)-1H-benzimidazol-1-yl]ethylidene]-6,11-dihydrodibenz[b,e]oxepin-2-carboxylic acid
CID 10026771
(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10047167
(11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10051178
1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid
CID 10071103
(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5,18-trimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione
CID 10126720
11-[2-Benzoimidazol-1-yl-eth-(E)-ylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10249316
2-[(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 10251769

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The IUPAC name of 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid (CID 2876570) is 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid.
What is the SMILES notation for 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The canonical SMILES for 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid is Cc1cc2ncn(CC(O)COc3ccccc3C(=O)O)c2cc1C.
What is the InChIKey of 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
The InChIKey is QAJNMBNKWMZQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12-7-16-17(8-13(12)2)21(11-20-16)9-14(22)10-25-18-6-4-3-5-15(18)19(23)24/h3-8,11,14,22H,9-10H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid?
2-[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 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid is sourced from PubChem (CID 2876570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).