2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid

C27H22F2N2O2 — CID 54427224

IUPAC2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
SMILESO=C(O)c1cc(C=C(Cc2ncc[nH]2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C27H22F2N2O2/c28-23-9-3-18(4-10-23)1-5-21-6-2-19(16-25(21)27(32)33)15-22(17-26-30-13-14-31-26)20-7-11-24(29)12-8-20/h2-4,6-16H,1,5,17H2,(H,30,31)(H,32,33)
InChIKeyWEYFIPVXNRRMGB-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.95
Rot. Bonds8

About 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid

2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid (PubChem CID 54427224) has the molecular formula C27H22F2N2O2 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
PubChem CID54427224
Molecular FormulaC27H22F2N2O2
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
SMILESO=C(O)c1cc(C=C(Cc2ncc[nH]2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C27H22F2N2O2/c28-23-9-3-18(4-10-23)1-5-21-6-2-19(16-25(21)27(32)33)15-22(17-26-30-13-14-31-26)20-7-11-24(29)12-8-20/h2-4,6-16H,1,5,17H2,(H,30,31)(H,32,33)
InChIKeyWEYFIPVXNRRMGB-UHFFFAOYSA-N
XLogP5.95
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid (CID 54427224) is 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid is O=C(O)c1cc(C=C(Cc2ncc[nH]2)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is WEYFIPVXNRRMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O2/c28-23-9-3-18(4-10-23)1-5-21-6-2-19(16-25(21)27(32)33)15-22(17-26-30-13-14-31-26)20-7-11-24(29)12-8-20/h2-4,6-16H,1,5,17H2,(H,30,31)(H,32,33).
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid?
2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 444.48 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 54427224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).