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

C26H21FN2O2 — CID 70303157

IUPAC4-[2-(4-fluorophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]-2-phenylbenzoic acid
SMILESCc1cnc(CC(=Cc2ccc(C(=O)O)c(-c3ccccc3)c2)c2ccc(F)cc2)[nH]1
InChIInChI=1S/C26H21FN2O2/c1-17-16-28-25(29-17)15-21(19-8-10-22(27)11-9-19)13-18-7-12-23(26(30)31)24(14-18)20-5-3-2-4-6-20/h2-14,16H,15H2,1H3,(H,28,29)(H,30,31)
InChIKeyQLCYWYFSPNLZPG-UHFFFAOYSA-N
MW412.46 g/mol
LogP6.01
Rot. Bonds6

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

4-[2-(4-fluorophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]-2-phenylbenzoic acid (PubChem CID 70303157) has the molecular formula C26H21FN2O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]-2-phenylbenzoic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]-2-phenylbenzoic acid
PubChem CID70303157
Molecular FormulaC26H21FN2O2
Molecular Weight412.46 g/mol
Exact Mass412.16
IUPAC Name4-[2-(4-fluorophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]-2-phenylbenzoic acid
SMILESCc1cnc(CC(=Cc2ccc(C(=O)O)c(-c3ccccc3)c2)c2ccc(F)cc2)[nH]1
InChIInChI=1S/C26H21FN2O2/c1-17-16-28-25(29-17)15-21(19-8-10-22(27)11-9-19)13-18-7-12-23(26(30)31)24(14-18)20-5-3-2-4-6-20/h2-14,16H,15H2,1H3,(H,28,29)(H,30,31)
InChIKeyQLCYWYFSPNLZPG-UHFFFAOYSA-N
XLogP6.01
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 56.01
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 4-[2-(4-fluorophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]-2-phenylbenzoic acid?
The IUPAC name of 4-[2-(4-fluorophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]-2-phenylbenzoic acid (CID 70303157) is 4-[2-(4-fluorophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]-2-phenylbenzoic acid.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]-2-phenylbenzoic acid?
The canonical SMILES for 4-[2-(4-fluorophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]-2-phenylbenzoic acid is Cc1cnc(CC(=Cc2ccc(C(=O)O)c(-c3ccccc3)c2)c2ccc(F)cc2)[nH]1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]-2-phenylbenzoic acid?
The InChIKey is QLCYWYFSPNLZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O2/c1-17-16-28-25(29-17)15-21(19-8-10-22(27)11-9-19)13-18-7-12-23(26(30)31)24(14-18)20-5-3-2-4-6-20/h2-14,16H,15H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 4-[2-(4-fluorophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]-2-phenylbenzoic acid?
4-[2-(4-fluorophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]-2-phenylbenzoic acid has a molecular weight of 412.46 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-3-(5-methyl-1H-imidazol-2-yl)prop-1-enyl]-2-phenylbenzoic acid is sourced from PubChem (CID 70303157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).