[4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H17FO2 — CID 121414335

IUPAC[4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1ccc(-c2ccc(F)cc2)cc1)C1CC2C=CC1C2
InChIInChI=1S/C20H17FO2/c21-17-7-3-14(4-8-17)15-5-9-18(10-6-15)23-20(22)19-12-13-1-2-16(19)11-13/h1-10,13,16,19H,11-12H2
InChIKeyXCARGACQZQELKH-UHFFFAOYSA-N
MW308.35 g/mol
LogP4.61
Rot. Bonds3

About [4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 121414335) has the molecular formula C20H17FO2 and a molecular weight of 308.35 g/mol. Its IUPAC name is [4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID121414335
Molecular FormulaC20H17FO2
Molecular Weight308.35 g/mol
Exact Mass308.12
IUPAC Name[4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1ccc(-c2ccc(F)cc2)cc1)C1CC2C=CC1C2
InChIInChI=1S/C20H17FO2/c21-17-7-3-14(4-8-17)15-5-9-18(10-6-15)23-20(22)19-12-13-1-2-16(19)11-13/h1-10,13,16,19H,11-12H2
InChIKeyXCARGACQZQELKH-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 54.61
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 [4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 121414335) is [4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Oc1ccc(-c2ccc(F)cc2)cc1)C1CC2C=CC1C2.
What is the InChIKey of [4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XCARGACQZQELKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO2/c21-17-7-3-14(4-8-17)15-5-9-18(10-6-15)23-20(22)19-12-13-1-2-16(19)11-13/h1-10,13,16,19H,11-12H2.
What are the key properties of [4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 308.35 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 121414335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).