(4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C21H20O2 — CID 68913531

IUPAC(4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)Oc2ccc(-c3ccccc3)cc2)CC2C=CC1C2
InChIInChI=1S/C21H20O2/c1-21(14-15-7-10-18(21)13-15)20(22)23-19-11-8-17(9-12-19)16-5-3-2-4-6-16/h2-12,15,18H,13-14H2,1H3
InChIKeyZMGZFQAJZKPPMU-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.86
Rot. Bonds3

About (4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 68913531) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID68913531
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name(4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)Oc2ccc(-c3ccccc3)cc2)CC2C=CC1C2
InChIInChI=1S/C21H20O2/c1-21(14-15-7-10-18(21)13-15)20(22)23-19-11-8-17(9-12-19)16-5-3-2-4-6-16/h2-12,15,18H,13-14H2,1H3
InChIKeyZMGZFQAJZKPPMU-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.86
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-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 68913531) is (4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C(=O)Oc2ccc(-c3ccccc3)cc2)CC2C=CC1C2.
What is the InChIKey of (4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZMGZFQAJZKPPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c1-21(14-15-7-10-18(21)13-15)20(22)23-19-11-8-17(9-12-19)16-5-3-2-4-6-16/h2-12,15,18H,13-14H2,1H3.
What are the key properties of (4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 68913531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).