2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid

C23H22N2O5 — CID 141094201

IUPAC2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid
SMILESCOC(=O)CCCOc1ccc(-c2cccc(/C=C/c3nccn3C(=O)O)c2)cc1
InChIInChI=1S/C23H22N2O5/c1-29-22(26)6-3-15-30-20-10-8-18(9-11-20)19-5-2-4-17(16-19)7-12-21-24-13-14-25(21)23(27)28/h2,4-5,7-14,16H,3,6,15H2,1H3,(H,27,28)/b12-7+
InChIKeyYLQWBNHTOJXFOZ-KPKJPENVSA-N
MW406.44 g/mol
LogP4.58
Rot. Bonds8

About 2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid

2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid (PubChem CID 141094201) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid
PubChem CID141094201
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid
SMILESCOC(=O)CCCOc1ccc(-c2cccc(/C=C/c3nccn3C(=O)O)c2)cc1
InChIInChI=1S/C23H22N2O5/c1-29-22(26)6-3-15-30-20-10-8-18(9-11-20)19-5-2-4-17(16-19)7-12-21-24-13-14-25(21)23(27)28/h2,4-5,7-14,16H,3,6,15H2,1H3,(H,27,28)/b12-7+
InChIKeyYLQWBNHTOJXFOZ-KPKJPENVSA-N
XLogP4.58
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid
CID 68721963
methyl 4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoate
CID 77251151
methyl 4-[4-(4-iodophenyl)phenoxy]butanoate
CID 43378252
4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid
CID 77251158
methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
CID 139088543
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
methyl 3-[4-(3-formylphenyl)phenyl]propanoate
CID 88941399
2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539
methyl 4-(2-phenylimidazol-1-yl)butanoate
CID 11149223
(4-phenylphenyl) 4-phenoxybutaneperoxoate
CID 91799215
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid?
The IUPAC name of 2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid (CID 141094201) is 2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid is COC(=O)CCCOc1ccc(-c2cccc(/C=C/c3nccn3C(=O)O)c2)cc1.
What is the InChIKey of 2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid?
The InChIKey is YLQWBNHTOJXFOZ-KPKJPENVSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-29-22(26)6-3-15-30-20-10-8-18(9-11-20)19-5-2-4-17(16-19)7-12-21-24-13-14-25(21)23(27)28/h2,4-5,7-14,16H,3,6,15H2,1H3,(H,27,28)/b12-7+.
What are the key properties of 2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid?
2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid is sourced from PubChem (CID 141094201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).