3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid

C13H14N2O4 — CID 35140762

IUPAC3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid
SMILESO=C(O)c1cccc(OC[C@@H](O)Cn2ccnc2)c1
InChIInChI=1S/C13H14N2O4/c16-11(7-15-5-4-14-9-15)8-19-12-3-1-2-10(6-12)13(17)18/h1-6,9,11,16H,7-8H2,(H,17,18)/t11-/m0/s1
InChIKeyNXUDRSMVBTXNCA-NSHDSACASA-N
MW262.27 g/mol
LogP1.02
Rot. Bonds6

About 3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid

3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid (PubChem CID 35140762) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid
PubChem CID35140762
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid
SMILESO=C(O)c1cccc(OC[C@@H](O)Cn2ccnc2)c1
InChIInChI=1S/C13H14N2O4/c16-11(7-15-5-4-14-9-15)8-19-12-3-1-2-10(6-12)13(17)18/h1-6,9,11,16H,7-8H2,(H,17,18)/t11-/m0/s1
InChIKeyNXUDRSMVBTXNCA-NSHDSACASA-N
XLogP1.02
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-imidazol-1-yl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 54162166
(2R)-1-imidazol-1-yl-3-pyridin-3-yloxypropan-2-ol
CID 58930396
1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol;oxalic acid
CID 46735935
methyl 4-(2-hydroxy-3-imidazol-1-ylpropoxy)benzoate
CID 47130684
3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 3130415
N-[4-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]phenyl]acetamide
CID 1095842
(2R)-1-imidazol-1-yl-3-(4-methylphenoxy)propan-2-ol
CID 40549247
(2R)-1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol
CID 7449350
(2R)-1-(3,5-dimethoxyphenoxy)-3-imidazol-1-ylpropan-2-ol
CID 1090501
(1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-methoxybenzoate
CID 85078508
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
CID 93020031
(1-imidazol-1-yl-3-phenoxypropan-2-yl) benzoate
CID 2827447

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid?
The IUPAC name of 3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid (CID 35140762) is 3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid.
What is the SMILES notation for 3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid?
The canonical SMILES for 3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid is O=C(O)c1cccc(OC[C@@H](O)Cn2ccnc2)c1.
What is the InChIKey of 3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid?
The InChIKey is NXUDRSMVBTXNCA-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O4/c16-11(7-15-5-4-14-9-15)8-19-12-3-1-2-10(6-12)13(17)18/h1-6,9,11,16H,7-8H2,(H,17,18)/t11-/m0/s1.
What are the key properties of 3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid?
3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid is sourced from PubChem (CID 35140762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).