3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid

C18H22N2O4 — CID 70341673

IUPAC3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid
SMILESCCOC(=O)CCc1cc(CCC(=O)O)cc(Cc2ncc[nH]2)c1
InChIInChI=1S/C18H22N2O4/c1-2-24-18(23)6-4-14-9-13(3-5-17(21)22)10-15(11-14)12-16-19-7-8-20-16/h7-11H,2-6,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyMELGXYYGAJNSOP-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.51
Rot. Bonds9

About 3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid

3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid (PubChem CID 70341673) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid
PubChem CID70341673
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid
SMILESCCOC(=O)CCc1cc(CCC(=O)O)cc(Cc2ncc[nH]2)c1
InChIInChI=1S/C18H22N2O4/c1-2-24-18(23)6-4-14-9-13(3-5-17(21)22)10-15(11-14)12-16-19-7-8-20-16/h7-11H,2-6,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyMELGXYYGAJNSOP-UHFFFAOYSA-N
XLogP2.51
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(1H-imidazol-2-yl)pentanoate
CID 173264973
3-(1H-imidazol-2-yl)propanoic acid
CID 175951913
3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride
CID 70511103
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
CID 19962355
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
2-[(3,5-dimethylphenyl)methyl]-1H-imidazole
CID 174788270
2-butyl-1H-imidazole;hexanoic acid
CID 175164203
ethane;ethyl 1H-imidazole-2-carboxylate
CID 143717895
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 70387565
3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid
CID 134653422
ethyl 2-amino-3-(1H-imidazol-2-yl)propanoate
CID 18604488

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid (CID 70341673) is 3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid is CCOC(=O)CCc1cc(CCC(=O)O)cc(Cc2ncc[nH]2)c1.
What is the InChIKey of 3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid?
The InChIKey is MELGXYYGAJNSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-24-18(23)6-4-14-9-13(3-5-17(21)22)10-15(11-14)12-16-19-7-8-20-16/h7-11H,2-6,12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid?
3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid has a molecular weight of 330.38 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 70341673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).