1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate

C13H16N2O4 — CID 13478007

IUPAC1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate
SMILESO.O=C(O)c1nccn1CCCc1ccc(O)cc1
InChIInChI=1S/C13H14N2O3.H2O/c16-11-5-3-10(4-6-11)2-1-8-15-9-7-14-12(15)13(17)18;/h3-7,9,16H,1-2,8H2,(H,17,18);1H2
InChIKeyHANQVYNHDUWYKR-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.10
Rot. Bonds5

About 1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate

1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate (PubChem CID 13478007) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate
PubChem CID13478007
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate
SMILESO.O=C(O)c1nccn1CCCc1ccc(O)cc1
InChIInChI=1S/C13H14N2O3.H2O/c16-11-5-3-10(4-6-11)2-1-8-15-9-7-14-12(15)13(17)18;/h3-7,9,16H,1-2,8H2,(H,17,18);1H2
InChIKeyHANQVYNHDUWYKR-UHFFFAOYSA-N
XLogP1.10
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Hydroxyphenyl)methyl]imidazole-2-carboxylic acid
CID 13478008
1-[(4-Methoxyphenyl)methyl]-1H-imidazole-2-carboxylic acid
CID 13478004
4-[1-(4-Hydroxyphenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl]phenol
CID 129137293
4-[1,1-Bis(4-hydroxyphenyl)-3-imidazol-1-ylprop-1-en-2-yl]phenol
CID 129137306
Imidazole-1-ethanol, alpha-(4-hydroxyphenyl)-, monohydrochloride
CID 3059779
4-[1-(4-Hydroxyphenyl)-2-(imidazol-1-ylmethyl)but-1-enyl]phenol
CID 166630812
4-[2-(3-Decyl-2-methylimidazol-3-ium-1-yl)ethyl]phenol bromide
CID 168278922
4-[2-(3-Benzyl-2-methylimidazol-3-ium-1-yl)ethyl]phenol bromide
CID 168279533
4-[2-(3-Methylimidazol-3-ium-1-yl)ethyl]phenol chloride
CID 13948308
4-[1-(4-Hydroxyphenyl)-3-imidazol-1-yl-2-methylprop-1-enyl]phenol
CID 166632260
4-[(E)-2-(3-methylimidazol-3-ium-1-yl)ethenyl]phenol bromide
CID 13948306
4-[3-(2-Methylsulfanyl-imidazol-1-yl)-propyl]-phenol
CID 15124069

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate?
The IUPAC name of 1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate (CID 13478007) is 1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate.
What is the SMILES notation for 1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate?
The canonical SMILES for 1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate is O.O=C(O)c1nccn1CCCc1ccc(O)cc1.
What is the InChIKey of 1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate?
The InChIKey is HANQVYNHDUWYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3.H2O/c16-11-5-3-10(4-6-11)2-1-8-15-9-7-14-12(15)13(17)18;/h3-7,9,16H,1-2,8H2,(H,17,18);1H2.
What are the key properties of 1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate?
1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate has a molecular weight of 264.28 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hydroxyphenyl)propyl]imidazole-2-carboxylic acid;hydrate is sourced from PubChem (CID 13478007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).