3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid

C14H16N2O4 — CID 138505747

IUPAC3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid
SMILESCOc1cc(OC)cc(C(C)n2cncc2C(=O)O)c1
InChIInChI=1S/C14H16N2O4/c1-9(16-8-15-7-13(16)14(17)18)10-4-11(19-2)6-12(5-10)20-3/h4-9H,1-3H3,(H,17,18)
InChIKeyLXACIEBSRWLVEH-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.21
Rot. Bonds5

About 3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid

3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid (PubChem CID 138505747) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid
PubChem CID138505747
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid
SMILESCOc1cc(OC)cc(C(C)n2cncc2C(=O)O)c1
InChIInChI=1S/C14H16N2O4/c1-9(16-8-15-7-13(16)14(17)18)10-4-11(19-2)6-12(5-10)20-3/h4-9H,1-3H3,(H,17,18)
InChIKeyLXACIEBSRWLVEH-UHFFFAOYSA-N
XLogP2.21
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate
CID 138514748
3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid
CID 18442038
3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid
CID 69222485
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
CID 167321198
(4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174872426
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657703
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]-3-prop-2-enoxypropan-1-one
CID 167321349
ethyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334567
1-[1-(3,5-dimethoxyphenyl)ethyl]imidazole
CID 54769240
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246219

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid (CID 138505747) is 3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid is COc1cc(OC)cc(C(C)n2cncc2C(=O)O)c1.
What is the InChIKey of 3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid?
The InChIKey is LXACIEBSRWLVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9(16-8-15-7-13(16)14(17)18)10-4-11(19-2)6-12(5-10)20-3/h4-9H,1-3H3,(H,17,18).
What are the key properties of 3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid?
3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 138505747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).