2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid

C16H18N2O4 — CID 70758528

IUPAC2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid
SMILESCCO[C@H]1COC[C@@H]1n1ccnc1-c1ccccc1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-2-22-14-10-21-9-13(14)18-8-7-17-15(18)11-5-3-4-6-12(11)16(19)20/h3-8,13-14H,2,9-10H2,1H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyAFRWGGWXBMIPFV-KBPBESRZSA-N
MW302.33 g/mol
LogP2.22
Rot. Bonds5

About 2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid

2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid (PubChem CID 70758528) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid
PubChem CID70758528
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid
SMILESCCO[C@H]1COC[C@@H]1n1ccnc1-c1ccccc1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-2-22-14-10-21-9-13(14)18-8-7-17-15(18)11-5-3-4-6-12(11)16(19)20/h3-8,13-14H,2,9-10H2,1H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyAFRWGGWXBMIPFV-KBPBESRZSA-N
XLogP2.22
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H-imidazol-2-yl)benzoic acid
CID 70752486
2-((1H-Imidazol-1-yl)methyl)benzoic acid
CID 3159709
methyl 3-[1-(2-hydroxy-2-phenylethyl)-1H-imidazol-2-yl]benzoate
CID 70771888
2-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}benzoic acid
CID 56742639
4-[1-[(1S)-3-(dimethylamino)-1-phenylpropyl]imidazol-2-yl]benzoic acid
CID 96398893
methyl 4-[1-[[(3R)-oxolan-3-yl]methyl]imidazol-2-yl]benzoate
CID 96403534
methyl 3-[1-[(2R)-2-hydroxy-2-phenylethyl]imidazol-2-yl]benzoate
CID 96579756
2-[[1-(1-Ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid
CID 54042178
2-[[2-(2-Ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid
CID 67769805
5-Fluoro-2-[(2-methylimidazol-1-yl)methyl]benzoic acid
CID 63292741
5-Fluoro-2-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
CID 63292868
5-Fluoro-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic acid
CID 63293210

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid?
The IUPAC name of 2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid (CID 70758528) is 2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid?
The canonical SMILES for 2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid is CCO[C@H]1COC[C@@H]1n1ccnc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid?
The InChIKey is AFRWGGWXBMIPFV-KBPBESRZSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-22-14-10-21-9-13(14)18-8-7-17-15(18)11-5-3-4-6-12(11)16(19)20/h3-8,13-14H,2,9-10H2,1H3,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of 2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid?
2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid is sourced from PubChem (CID 70758528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).