4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid

C20H20N2O3 — CID 172505577

IUPAC4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid
SMILESCc1cccc(C(Cc2ccc(C(=O)O)c(O)c2)c2cnc[nH]2)c1C
InChIInChI=1S/C20H20N2O3/c1-12-4-3-5-15(13(12)2)17(18-10-21-11-22-18)8-14-6-7-16(20(24)25)19(23)9-14/h3-7,9-11,17,23H,8H2,1-2H3,(H,21,22)(H,24,25)
InChIKeyOBKPKVAWGGTQJA-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.80
Rot. Bonds5

About 4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid

4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid (PubChem CID 172505577) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid
PubChem CID172505577
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid
SMILESCc1cccc(C(Cc2ccc(C(=O)O)c(O)c2)c2cnc[nH]2)c1C
InChIInChI=1S/C20H20N2O3/c1-12-4-3-5-15(13(12)2)17(18-10-21-11-22-18)8-14-6-7-16(20(24)25)19(23)9-14/h3-7,9-11,17,23H,8H2,1-2H3,(H,21,22)(H,24,25)
InChIKeyOBKPKVAWGGTQJA-UHFFFAOYSA-N
XLogP3.80
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Mivazerol
CID 60784
2-[4-[2-[5-(cyclopentylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 25025654
2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46845425
1-{6-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]naphthalen-2-yl}-1-ethanone
CID 22018410
rac-Methyl 6-[1-hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-2-naphthoate
CID 22664964
4''-(2-(5-neopentyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 25025858
Mivazerol hydrochloride
CID 60783
4''-(2-(5-benzyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 46881416
2-[4-[2-[5-[(2-methoxyphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881418
2-[4-[2-[5-[(2-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881471
2-[4-[2-[5-[(3-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881472
2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881507

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid (CID 172505577) is 4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid is Cc1cccc(C(Cc2ccc(C(=O)O)c(O)c2)c2cnc[nH]2)c1C.
What is the InChIKey of 4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid?
The InChIKey is OBKPKVAWGGTQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12-4-3-5-15(13(12)2)17(18-10-21-11-22-18)8-14-6-7-16(20(24)25)19(23)9-14/h3-7,9-11,17,23H,8H2,1-2H3,(H,21,22)(H,24,25).
What are the key properties of 4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid?
4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 172505577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).