(2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate

C21H25FO2 — CID 70434622

IUPAC(2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate
SMILESC=CCc1ccc(OC(=O)C23CCC(CC=C)(CC2)CC3)c(F)c1
InChIInChI=1S/C21H25FO2/c1-3-5-16-6-7-18(17(22)15-16)24-19(23)21-12-9-20(8-4-2,10-13-21)11-14-21/h3-4,6-7,15H,1-2,5,8-14H2
InChIKeyAAXAFEMVBPRSNH-UHFFFAOYSA-N
MW328.43 g/mol
LogP5.38
Rot. Bonds6

About (2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate

(2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate (PubChem CID 70434622) has the molecular formula C21H25FO2 and a molecular weight of 328.43 g/mol. Its IUPAC name is (2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Name(2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate
PubChem CID70434622
Molecular FormulaC21H25FO2
Molecular Weight328.43 g/mol
Exact Mass328.18
IUPAC Name(2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate
SMILESC=CCc1ccc(OC(=O)C23CCC(CC=C)(CC2)CC3)c(F)c1
InChIInChI=1S/C21H25FO2/c1-3-5-16-6-7-18(17(22)15-16)24-19(23)21-12-9-20(8-4-2,10-13-21)11-14-21/h3-4,6-7,15H,1-2,5,8-14H2
InChIKeyAAXAFEMVBPRSNH-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of (2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate (CID 70434622) is (2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for (2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for (2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate is C=CCc1ccc(OC(=O)C23CCC(CC=C)(CC2)CC3)c(F)c1.
What is the InChIKey of (2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is AAXAFEMVBPRSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO2/c1-3-5-16-6-7-18(17(22)15-16)24-19(23)21-12-9-20(8-4-2,10-13-21)11-14-21/h3-4,6-7,15H,1-2,5,8-14H2.
What are the key properties of (2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate?
(2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 328.43 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 70434622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).