2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid

C14H14N2O4 — CID 82306774

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid
SMILESCc1nc(-c2ccc3c(c2)OCCO3)c(CC(=O)O)[nH]1
InChIInChI=1S/C14H14N2O4/c1-8-15-10(7-13(17)18)14(16-8)9-2-3-11-12(6-9)20-5-4-19-11/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyTWGSSTKNAHIJDI-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.78
Rot. Bonds3

About 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid (PubChem CID 82306774) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid
PubChem CID82306774
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid
SMILESCc1nc(-c2ccc3c(c2)OCCO3)c(CC(=O)O)[nH]1
InChIInChI=1S/C14H14N2O4/c1-8-15-10(7-13(17)18)14(16-8)9-2-3-11-12(6-9)20-5-4-19-11/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyTWGSSTKNAHIJDI-UHFFFAOYSA-N
XLogP1.78
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorophenyl)-2-methyl-1H-imidazol-5-yl]acetic acid
CID 82290525
4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82295008
2-[4-(4-methoxy-3-methylphenyl)-2-methyl-1H-imidazol-5-yl]acetic acid
CID 82301560
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylquinolin-3-yl]acetic acid
CID 18073383
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid
CID 82295006
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
CID 169402124
3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid
CID 84611790
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 28806185
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1H-imidazole-2-carboxylate
CID 142578070
2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3924560
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 98018882

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid (CID 82306774) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid is Cc1nc(-c2ccc3c(c2)OCCO3)c(CC(=O)O)[nH]1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid?
The InChIKey is TWGSSTKNAHIJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8-15-10(7-13(17)18)14(16-8)9-2-3-11-12(6-9)20-5-4-19-11/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid is sourced from PubChem (CID 82306774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).