[4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate

C22H22O2 — CID 68583813

IUPAC[4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(CC3CC4C=CC3C4)cc2)cc1
InChIInChI=1S/C22H22O2/c1-15(23)24-22-10-8-19(9-11-22)18-5-2-16(3-6-18)12-21-14-17-4-7-20(21)13-17/h2-11,17,20-21H,12-14H2,1H3
InChIKeyQFBRBZCXYPCYGN-UHFFFAOYSA-N
MW318.42 g/mol
LogP5.03
Rot. Bonds4

About [4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate

[4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate (PubChem CID 68583813) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is [4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate
PubChem CID68583813
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name[4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(CC3CC4C=CC3C4)cc2)cc1
InChIInChI=1S/C22H22O2/c1-15(23)24-22-10-8-19(9-11-22)18-5-2-16(3-6-18)12-21-14-17-4-7-20(21)13-17/h2-11,17,20-21H,12-14H2,1H3
InChIKeyQFBRBZCXYPCYGN-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.03
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-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate?
The IUPAC name of [4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate (CID 68583813) is [4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate.
What is the SMILES notation for [4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate?
The canonical SMILES for [4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate is CC(=O)Oc1ccc(-c2ccc(CC3CC4C=CC3C4)cc2)cc1.
What is the InChIKey of [4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate?
The InChIKey is QFBRBZCXYPCYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2/c1-15(23)24-22-10-8-19(9-11-22)18-5-2-16(3-6-18)12-21-14-17-4-7-20(21)13-17/h2-11,17,20-21H,12-14H2,1H3.
What are the key properties of [4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate?
[4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate has a molecular weight of 318.42 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate is sourced from PubChem (CID 68583813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).