4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid

C27H22Cl2N2O3 — CID 67049188

IUPAC4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2ccccc2)cc1C=Cc1ncc(-c2ccc(Cl)cc2Cl)[nH]1
InChIInChI=1S/C27H22Cl2N2O3/c28-21-10-11-22(23(29)16-21)24-17-30-26(31-24)13-9-20-15-19(18-5-2-1-3-6-18)8-12-25(20)34-14-4-7-27(32)33/h1-3,5-6,8-13,15-17H,4,7,14H2,(H,30,31)(H,32,33)
InChIKeyQPFMXWZMYBPTFT-UHFFFAOYSA-N
MW493.39 g/mol
LogP7.46
Rot. Bonds9

About 4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid

4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid (PubChem CID 67049188) has the molecular formula C27H22Cl2N2O3 and a molecular weight of 493.39 g/mol. Its IUPAC name is 4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid
PubChem CID67049188
Molecular FormulaC27H22Cl2N2O3
Molecular Weight493.39 g/mol
Exact Mass492.10
IUPAC Name4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2ccccc2)cc1C=Cc1ncc(-c2ccc(Cl)cc2Cl)[nH]1
InChIInChI=1S/C27H22Cl2N2O3/c28-21-10-11-22(23(29)16-21)24-17-30-26(31-24)13-9-20-15-19(18-5-2-1-3-6-18)8-12-25(20)34-14-4-7-27(32)33/h1-3,5-6,8-13,15-17H,4,7,14H2,(H,30,31)(H,32,33)
InChIKeyQPFMXWZMYBPTFT-UHFFFAOYSA-N
XLogP7.46
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid
CID 67049177
4-[2-[2-[4-[4-(3-carboxypropoxy)phenyl]phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]butanoic acid;5-(2,4-dichlorophenyl)-2-[2-[4-(4-methoxyphenyl)phenyl]ethenyl]-1H-imidazole
CID 173215481
5-(2,4-dichlorophenyl)-2-[2-[4-(3,4-dimethoxyphenyl)phenyl]ethenyl]-1H-imidazole
CID 67050125
2-[2-[4-(4-butoxyphenyl)phenyl]ethenyl]-5-(2,4-dichlorophenyl)-1H-imidazole
CID 67049515
5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid
CID 67049258
5-(2,4-dichlorophenyl)-2-[2-[4-(3-methoxyphenyl)phenyl]ethenyl]-1H-imidazole
CID 67049310
5-(2,4-dichlorophenyl)-2-[2-[4-(2-methoxyphenyl)phenyl]ethenyl]-1H-imidazole
CID 67049019
4-[3-[3-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]-4-methoxyphenyl]phenoxy]butanoic acid
CID 58211836
2-[2-(4-chlorophenyl)ethenyl]-5-(2,4-dichlorophenyl)-1H-imidazole
CID 67049073
4-[4-[3-[2-[5-[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl]-1H-imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid
CID 77251158
4-(2-benzoyl-4-chlorophenoxy)butanoic acid
CID 11522599
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-phenylbenzohydrazide
CID 3267153

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid?
The IUPAC name of 4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid (CID 67049188) is 4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid?
The canonical SMILES for 4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid is O=C(O)CCCOc1ccc(-c2ccccc2)cc1C=Cc1ncc(-c2ccc(Cl)cc2Cl)[nH]1.
What is the InChIKey of 4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid?
The InChIKey is QPFMXWZMYBPTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3/c28-21-10-11-22(23(29)16-21)24-17-30-26(31-24)13-9-20-15-19(18-5-2-1-3-6-18)8-12-25(20)34-14-4-7-27(32)33/h1-3,5-6,8-13,15-17H,4,7,14H2,(H,30,31)(H,32,33).
What are the key properties of 4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid?
4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid has a molecular weight of 493.39 g/mol, XLogP of 7.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]-4-phenylphenoxy]butanoic acid is sourced from PubChem (CID 67049188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).