prop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate

C25H20F2O3 — CID 138973936

IUPACprop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate
SMILESC=CCOC(=O)c1c(-c2ccc(F)cc2)ccc(C/C=C/c2ccc(F)cc2)c1O
InChIInChI=1S/C25H20F2O3/c1-2-16-30-25(29)23-22(18-8-13-21(27)14-9-18)15-10-19(24(23)28)5-3-4-17-6-11-20(26)12-7-17/h2-4,6-15,28H,1,5,16H2/b4-3+
InChIKeyVUYBUMSTXFSRHN-ONEGZZNKSA-N
MW406.43 g/mol
LogP5.94
Rot. Bonds7

About prop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate

prop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate (PubChem CID 138973936) has the molecular formula C25H20F2O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is prop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate.

Molecular Properties

Compound Nameprop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate
PubChem CID138973936
Molecular FormulaC25H20F2O3
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Nameprop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate
SMILESC=CCOC(=O)c1c(-c2ccc(F)cc2)ccc(C/C=C/c2ccc(F)cc2)c1O
InChIInChI=1S/C25H20F2O3/c1-2-16-30-25(29)23-22(18-8-13-21(27)14-9-18)15-10-19(24(23)28)5-3-4-17-6-11-20(26)12-7-17/h2-4,6-15,28H,1,5,16H2/b4-3+
InChIKeyVUYBUMSTXFSRHN-ONEGZZNKSA-N
XLogP5.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate?
The IUPAC name of prop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate (CID 138973936) is prop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate.
What is the SMILES notation for prop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate?
The canonical SMILES for prop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate is C=CCOC(=O)c1c(-c2ccc(F)cc2)ccc(C/C=C/c2ccc(F)cc2)c1O.
What is the InChIKey of prop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate?
The InChIKey is VUYBUMSTXFSRHN-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H20F2O3/c1-2-16-30-25(29)23-22(18-8-13-21(27)14-9-18)15-10-19(24(23)28)5-3-4-17-6-11-20(26)12-7-17/h2-4,6-15,28H,1,5,16H2/b4-3+.
What are the key properties of prop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate?
prop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate has a molecular weight of 406.43 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate is sourced from PubChem (CID 138973936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).