4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid

C15H14N2O5 — CID 44513962

IUPAC4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(OCC(=O)n2ccnc2)cc1
InChIInChI=1S/C15H14N2O5/c18-13(5-6-15(20)21)11-1-3-12(4-2-11)22-9-14(19)17-8-7-16-10-17/h1-4,7-8,10H,5-6,9H2,(H,20,21)
InChIKeyFOYZGUUYHOEIDD-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.65
Rot. Bonds7

About 4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid

4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid (PubChem CID 44513962) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid
PubChem CID44513962
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(OCC(=O)n2ccnc2)cc1
InChIInChI=1S/C15H14N2O5/c18-13(5-6-15(20)21)11-1-3-12(4-2-11)22-9-14(19)17-8-7-16-10-17/h1-4,7-8,10H,5-6,9H2,(H,20,21)
InChIKeyFOYZGUUYHOEIDD-UHFFFAOYSA-N
XLogP1.65
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenoxy)-1-imidazol-1-ylethanone
CID 82114299
1-imidazol-1-yl-3-phenoxypropan-1-one
CID 82113731
1-imidazol-1-yl-2-(3-methylphenoxy)ethanone
CID 82113730
2-(2-imidazol-1-yl-2-oxoethoxy)acetic acid
CID 53215757
3-(4-ethoxyphenoxy)-1-imidazol-1-ylpropan-1-one
CID 94273200
2-(2,6-dimethoxyphenoxy)-1-imidazol-1-ylethanone
CID 94274471
2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid
CID 12870444
1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylethanone
CID 18518429
1,6-di(imidazol-1-yl)hexane-1,6-dione
CID 14413796
4-(4-ethoxyphenyl)-N-(4-imidazol-1-ylphenyl)-4-oxobutanamide
CID 37239017
4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid
CID 71154776
1,12-di(imidazol-1-yl)dodecane-1,12-dione
CID 14413802

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid (CID 44513962) is 4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(OCC(=O)n2ccnc2)cc1.
What is the InChIKey of 4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid?
The InChIKey is FOYZGUUYHOEIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c18-13(5-6-15(20)21)11-1-3-12(4-2-11)22-9-14(19)17-8-7-16-10-17/h1-4,7-8,10H,5-6,9H2,(H,20,21).
What are the key properties of 4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid?
4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid has a molecular weight of 302.29 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 44513962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).