4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid

C19H18N2O3 — CID 69142904

IUPAC4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid
SMILESCC(c1ccc(C(=O)O)cc1)c1cnc(COc2ccccc2)[nH]1
InChIInChI=1S/C19H18N2O3/c1-13(14-7-9-15(10-8-14)19(22)23)17-11-20-18(21-17)12-24-16-5-3-2-4-6-16/h2-11,13H,12H2,1H3,(H,20,21)(H,22,23)
InChIKeyKUHILWCUBZFASY-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.84
Rot. Bonds6

About 4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid

4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid (PubChem CID 69142904) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid
PubChem CID69142904
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid
SMILESCC(c1ccc(C(=O)O)cc1)c1cnc(COc2ccccc2)[nH]1
InChIInChI=1S/C19H18N2O3/c1-13(14-7-9-15(10-8-14)19(22)23)17-11-20-18(21-17)12-24-16-5-3-2-4-6-16/h2-11,13H,12H2,1H3,(H,20,21)(H,22,23)
InChIKeyKUHILWCUBZFASY-UHFFFAOYSA-N
XLogP3.84
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]ethyl]benzoic acid
CID 69142534
5-hydroxy-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 71185914
ethane;4-(phenoxymethyl)benzoic acid;propane
CID 144638943
1-phenyl-2-(5-propan-2-yl-1H-imidazol-2-yl)ethanone
CID 22258161
4-phenylmethoxybenzoic acid
CID 68896574
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 82168285
4-(1-phenylmethoxyethyl)benzoic acid
CID 174549407
5-ethyl-4-hydroxy-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 63612447
2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid?
The IUPAC name of 4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid (CID 69142904) is 4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid is CC(c1ccc(C(=O)O)cc1)c1cnc(COc2ccccc2)[nH]1.
What is the InChIKey of 4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid?
The InChIKey is KUHILWCUBZFASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13(14-7-9-15(10-8-14)19(22)23)17-11-20-18(21-17)12-24-16-5-3-2-4-6-16/h2-11,13H,12H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid?
4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(phenoxymethyl)-1H-imidazol-5-yl]ethyl]benzoic acid is sourced from PubChem (CID 69142904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).