3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid

C17H22N2O4 — CID 135232097

IUPAC3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid
SMILESCCCCOCOc1ccc(C(CC(=O)O)n2ccnc2)cc1
InChIInChI=1S/C17H22N2O4/c1-2-3-10-22-13-23-15-6-4-14(5-7-15)16(11-17(20)21)19-9-8-18-12-19/h4-9,12,16H,2-3,10-11,13H2,1H3,(H,20,21)
InChIKeyJROZMLFKNKXSJF-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.10
Rot. Bonds10

About 3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid

3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid (PubChem CID 135232097) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid.

Molecular Properties

Compound Name3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid
PubChem CID135232097
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid
SMILESCCCCOCOc1ccc(C(CC(=O)O)n2ccnc2)cc1
InChIInChI=1S/C17H22N2O4/c1-2-3-10-22-13-23-15-6-4-14(5-7-15)16(11-17(20)21)19-9-8-18-12-19/h4-9,12,16H,2-3,10-11,13H2,1H3,(H,20,21)
InChIKeyJROZMLFKNKXSJF-UHFFFAOYSA-N
XLogP3.10
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-(butoxymethyl)phenyl]butyl]imidazole
CID 14514380
ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate
CID 139612850
3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid
CID 146582382
1-[1-[4-(phenoxymethyl)phenyl]butyl]imidazole
CID 14514381
1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one
CID 142779092
propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate
CID 54557825
1-[1-(4-methylphenyl)butyl]imidazole
CID 90765635
1-[(2S)-1-butoxypropan-2-yl]imidazole
CID 101426266
quinolin-7-yl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate
CID 139543960
1-[1-(4-pentylphenyl)butyl]imidazole
CID 91168705
(3R)-3-imidazol-1-ylbutanoic acid
CID 683521
butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate
CID 54546985

Frequently Asked Questions

What is the IUPAC name of 3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid?
The IUPAC name of 3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid (CID 135232097) is 3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid.
What is the SMILES notation for 3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid?
The canonical SMILES for 3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid is CCCCOCOc1ccc(C(CC(=O)O)n2ccnc2)cc1.
What is the InChIKey of 3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid?
The InChIKey is JROZMLFKNKXSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-2-3-10-22-13-23-15-6-4-14(5-7-15)16(11-17(20)21)19-9-8-18-12-19/h4-9,12,16H,2-3,10-11,13H2,1H3,(H,20,21).
What are the key properties of 3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid?
3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid has a molecular weight of 318.37 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid is sourced from PubChem (CID 135232097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).