2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid

C14H16N2O2 — CID 82513528

IUPAC2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid
SMILESCC(C)c1cn(-c2cccc(CC(=O)O)c2)cn1
InChIInChI=1S/C14H16N2O2/c1-10(2)13-8-16(9-15-13)12-5-3-4-11(6-12)7-14(17)18/h3-6,8-10H,7H2,1-2H3,(H,17,18)
InChIKeySHXWYOVTPGEKCO-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.62
Rot. Bonds4

About 2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid

2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid (PubChem CID 82513528) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid
PubChem CID82513528
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid
SMILESCC(C)c1cn(-c2cccc(CC(=O)O)c2)cn1
InChIInChI=1S/C14H16N2O2/c1-10(2)13-8-16(9-15-13)12-5-3-4-11(6-12)7-14(17)18/h3-6,8-10H,7H2,1-2H3,(H,17,18)
InChIKeySHXWYOVTPGEKCO-UHFFFAOYSA-N
XLogP2.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-propan-2-ylimidazol-1-yl)benzonitrile
CID 159805460
2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]acetic acid
CID 82514135
2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid
CID 82513022
3-phenyl-2-(4-propan-2-ylimidazol-1-yl)propanoic acid
CID 82514089
2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid;ethane
CID 144722920
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968
methyl (3R)-3-[1-(3-chlorophenyl)imidazol-4-yl]butanoate
CID 174524375
1-(3-imidazol-1-ylphenyl)propan-2-one
CID 82607597
2-(2-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)acetic acid
CID 84786594
4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole
CID 166536449
2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
2-amino-2-(1-phenylimidazol-4-yl)acetic acid
CID 83887444

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid (CID 82513528) is 2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid is CC(C)c1cn(-c2cccc(CC(=O)O)c2)cn1.
What is the InChIKey of 2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid?
The InChIKey is SHXWYOVTPGEKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10(2)13-8-16(9-15-13)12-5-3-4-11(6-12)7-14(17)18/h3-6,8-10H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid?
2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid has a molecular weight of 244.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid is sourced from PubChem (CID 82513528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).