3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid

C18H18N2O3 — CID 122565007

IUPAC3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid
SMILESCC(O)c1nc2ccc(-c3ccc(CCC(=O)O)cc3)cc2[nH]1
InChIInChI=1S/C18H18N2O3/c1-11(21)18-19-15-8-7-14(10-16(15)20-18)13-5-2-12(3-6-13)4-9-17(22)23/h2-3,5-8,10-11,21H,4,9H2,1H3,(H,19,20)(H,22,23)
InChIKeyZBHYTSBIPBCXLP-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.30
Rot. Bonds5

About 3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid

3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid (PubChem CID 122565007) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid
PubChem CID122565007
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid
SMILESCC(O)c1nc2ccc(-c3ccc(CCC(=O)O)cc3)cc2[nH]1
InChIInChI=1S/C18H18N2O3/c1-11(21)18-19-15-8-7-14(10-16(15)20-18)13-5-2-12(3-6-13)4-9-17(22)23/h2-3,5-8,10-11,21H,4,9H2,1H3,(H,19,20)(H,22,23)
InChIKeyZBHYTSBIPBCXLP-UHFFFAOYSA-N
XLogP3.30
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2-[(1R)-1-hydroxyethyl]-3H-benzimidazol-5-yl]phenyl]propanoic acid
CID 125442347
N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide
CID 125445964
2-[(1R)-1-hydroxyethyl]-3H-benzimidazole-5-carboxylic acid
CID 832002
[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]-phenylmethanone
CID 66263156
6-phenyl-2-propan-2-yl-1H-benzimidazole
CID 58158979
2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid
CID 112519291
(1S)-1-[6-(5-methyl-1H-pyrazol-3-yl)-1H-benzimidazol-2-yl]ethanol
CID 125448267
3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid
CID 82295246
2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid
CID 82498520
methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate
CID 99991101
(1S)-1-[6-(3-chloro-5-fluorophenyl)-1H-benzimidazol-2-yl]ethanol
CID 97454007
1-(6-fluoro-1H-benzimidazol-2-yl)ethanol
CID 17010542

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid (CID 122565007) is 3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid is CC(O)c1nc2ccc(-c3ccc(CCC(=O)O)cc3)cc2[nH]1.
What is the InChIKey of 3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid?
The InChIKey is ZBHYTSBIPBCXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-11(21)18-19-15-8-7-14(10-16(15)20-18)13-5-2-12(3-6-13)4-9-17(22)23/h2-3,5-8,10-11,21H,4,9H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid?
3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid has a molecular weight of 310.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 122565007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).