2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid

C19H16N2O4 — CID 56870852

IUPAC2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)n1ccnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O4/c22-19(23)15(10-13-4-2-1-3-5-13)21-9-8-20-18(21)14-6-7-16-17(11-14)25-12-24-16/h1-9,11,15H,10,12H2,(H,22,23)
InChIKeyOWCOIBLKRDFKKZ-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.15
Rot. Bonds5

About 2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid

2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 56870852) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid
PubChem CID56870852
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)n1ccnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O4/c22-19(23)15(10-13-4-2-1-3-5-13)21-9-8-20-18(21)14-6-7-16-17(11-14)25-12-24-16/h1-9,11,15H,10,12H2,(H,22,23)
InChIKeyOWCOIBLKRDFKKZ-UHFFFAOYSA-N
XLogP3.15
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-phenylimidazol-1-yl)butanoic acid
CID 61069183
3-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-N-(2-ethylphenyl)propanamide
CID 70749578
(E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 97413880
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 55943248
2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1-benzofuran-3-yl)imidazole
CID 155501108
N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide
CID 107021832
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
N-[4-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]phenyl]acetamide
CID 56748652
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide
CID 55942802
N-[2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16569827
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1217495
2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid
CID 82488672

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid (CID 56870852) is 2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)n1ccnc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is OWCOIBLKRDFKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-19(23)15(10-13-4-2-1-3-5-13)21-9-8-20-18(21)14-6-7-16-17(11-14)25-12-24-16/h1-9,11,15H,10,12H2,(H,22,23).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid?
2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 336.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 56870852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).