4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid

C29H23Cl2F3N2O3 — CID 58211910

IUPAC4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3CC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H23Cl2F3N2O3/c30-22-10-13-24(25(31)16-22)26-17-36(18-29(32,33)34)27(35-26)14-5-19-3-6-20(7-4-19)21-8-11-23(12-9-21)39-15-1-2-28(37)38/h3-14,16-17H,1-2,15,18H2,(H,37,38)/b14-5+
InChIKeyMXJPKUAGKDOOQX-LHHJGKSTSA-N
MW575.41 g/mol
LogP8.50
Rot. Bonds10

About 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid

4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid (PubChem CID 58211910) has the molecular formula C29H23Cl2F3N2O3 and a molecular weight of 575.41 g/mol. Its IUPAC name is 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid
PubChem CID58211910
Molecular FormulaC29H23Cl2F3N2O3
Molecular Weight575.41 g/mol
Exact Mass574.10
IUPAC Name4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3CC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H23Cl2F3N2O3/c30-22-10-13-24(25(31)16-22)26-17-36(18-29(32,33)34)27(35-26)14-5-19-3-6-20(7-4-19)21-8-11-23(12-9-21)39-15-1-2-28(37)38/h3-14,16-17H,1-2,15,18H2,(H,37,38)/b14-5+
InChIKeyMXJPKUAGKDOOQX-LHHJGKSTSA-N
XLogP8.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.41
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid (CID 58211910) is 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3CC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid?
The InChIKey is MXJPKUAGKDOOQX-LHHJGKSTSA-N. The full InChI is InChI=1S/C29H23Cl2F3N2O3/c30-22-10-13-24(25(31)16-22)26-17-36(18-29(32,33)34)27(35-26)14-5-19-3-6-20(7-4-19)21-8-11-23(12-9-21)39-15-1-2-28(37)38/h3-14,16-17H,1-2,15,18H2,(H,37,38)/b14-5+.
What are the key properties of 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid?
4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid has a molecular weight of 575.41 g/mol, XLogP of 8.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]phenyl]phenoxy]butanoic acid is sourced from PubChem (CID 58211910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).