[3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C23H19FO3 — CID 76672903

IUPAC[3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(C=Cc1ccc(F)cc1)c1cccc(OC(=O)C2CC3C=CC2C3)c1
InChIInChI=1S/C23H19FO3/c24-19-9-5-15(6-10-19)7-11-22(25)18-2-1-3-20(14-18)27-23(26)21-13-16-4-8-17(21)12-16/h1-11,14,16-17,21H,12-13H2
InChIKeyGBSYMGASKGOHPH-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.84
Rot. Bonds5

About [3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 76672903) has the molecular formula C23H19FO3 and a molecular weight of 362.40 g/mol. Its IUPAC name is [3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID76672903
Molecular FormulaC23H19FO3
Molecular Weight362.40 g/mol
Exact Mass362.13
IUPAC Name[3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(C=Cc1ccc(F)cc1)c1cccc(OC(=O)C2CC3C=CC2C3)c1
InChIInChI=1S/C23H19FO3/c24-19-9-5-15(6-10-19)7-11-22(25)18-2-1-3-20(14-18)27-23(26)21-13-16-4-8-17(21)12-16/h1-11,14,16-17,21H,12-13H2
InChIKeyGBSYMGASKGOHPH-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 76672903) is [3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(C=Cc1ccc(F)cc1)c1cccc(OC(=O)C2CC3C=CC2C3)c1.
What is the InChIKey of [3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GBSYMGASKGOHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FO3/c24-19-9-5-15(6-10-19)7-11-22(25)18-2-1-3-20(14-18)27-23(26)21-13-16-4-8-17(21)12-16/h1-11,14,16-17,21H,12-13H2.
What are the key properties of [3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 362.40 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 76672903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).