3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid

C14H15ClN2O3 — CID 174401931

IUPAC3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1ccnc1C(O)c1cccc(Cl)c1
InChIInChI=1S/C14H15ClN2O3/c1-9(7-12(18)19)17-6-5-16-14(17)13(20)10-3-2-4-11(15)8-10/h2-6,8-9,13,20H,7H2,1H3,(H,18,19)
InChIKeyCROVCNLICBBFNN-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.65
Rot. Bonds5

About 3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid

3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid (PubChem CID 174401931) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid
PubChem CID174401931
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1ccnc1C(O)c1cccc(Cl)c1
InChIInChI=1S/C14H15ClN2O3/c1-9(7-12(18)19)17-6-5-16-14(17)13(20)10-3-2-4-11(15)8-10/h2-6,8-9,13,20H,7H2,1H3,(H,18,19)
InChIKeyCROVCNLICBBFNN-UHFFFAOYSA-N
XLogP2.65
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)butanoic acid
CID 71683749
phenyl-(1-propan-2-ylimidazol-2-yl)methanol
CID 83392922
3-(2-phenylimidazol-1-yl)butanoic acid
CID 53211630
1-(3-chlorophenyl)-1-(2-propan-2-ylimidazol-1-yl)propan-2-amine
CID 55019605
[2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
CID 66771446
3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one
CID 132543225
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529502
(1-ethylimidazol-2-yl)-(3-iodophenyl)methanol
CID 61315347
3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82486458
(3-chlorophenyl)-(2-methyl-4-pyridinyl)methanol
CID 106756107
2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65056740
2-amino-1-(3-chlorophenyl)ethanol;carbonic acid
CID 67865938

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid?
The IUPAC name of 3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid (CID 174401931) is 3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid?
The canonical SMILES for 3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid is CC(CC(=O)O)n1ccnc1C(O)c1cccc(Cl)c1.
What is the InChIKey of 3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid?
The InChIKey is CROVCNLICBBFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-9(7-12(18)19)17-6-5-16-14(17)13(20)10-3-2-4-11(15)8-10/h2-6,8-9,13,20H,7H2,1H3,(H,18,19).
What are the key properties of 3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid?
3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid has a molecular weight of 294.74 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid is sourced from PubChem (CID 174401931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).