2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid

C12H11ClN2O2 — CID 117380058

IUPAC2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(-n2ccnc2)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2/c1-8(12(16)17)9-2-3-11(10(13)6-9)15-5-4-14-7-15/h2-8H,1H3,(H,16,17)
InChIKeyVXLQPUDGIROSEU-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.71
Rot. Bonds3

About 2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid

2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid (PubChem CID 117380058) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid
PubChem CID117380058
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(-n2ccnc2)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2/c1-8(12(16)17)9-2-3-11(10(13)6-9)15-5-4-14-7-15/h2-8H,1H3,(H,16,17)
InChIKeyVXLQPUDGIROSEU-UHFFFAOYSA-N
XLogP2.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-imidazol-1-ylphenyl)propan-1-ol
CID 117345846
2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid
CID 12820634
1-[2-chloro-4-(2,4,6-trimethylphenyl)phenyl]imidazole
CID 70471993
2-(3-fluoro-4-imidazol-1-ylphenyl)-2-hydroxyacetic acid
CID 117344197
3-chloro-4-imidazol-1-ylbenzaldehyde
CID 23629424
2-hydroxy-2-(4-imidazol-1-ylphenyl)acetic acid
CID 117310612
1-[2-[1-(3,4-dichlorophenyl)ethylsulfanyl]phenyl]imidazole
CID 21481637
1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea
CID 125177948
(2S)-2-amino-2-(4-imidazol-1-ylphenyl)acetic acid
CID 66512415
1-(3-chloro-4-imidazol-1-ylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 56786021
2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168607400
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid?
The IUPAC name of 2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid (CID 117380058) is 2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid?
The canonical SMILES for 2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid is CC(C(=O)O)c1ccc(-n2ccnc2)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid?
The InChIKey is VXLQPUDGIROSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-8(12(16)17)9-2-3-11(10(13)6-9)15-5-4-14-7-15/h2-8H,1H3,(H,16,17).
What are the key properties of 2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid?
2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid has a molecular weight of 250.69 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid is sourced from PubChem (CID 117380058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).