2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate

C21H20O2 — CID 22237216

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate
SMILESO=C(OCC1CC2C=CC1C2)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H20O2/c22-21(23-14-20-13-15-6-7-19(20)12-15)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-11,15,19-20H,12-14H2
InChIKeyPDVFZIUUECEMQX-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.72
Rot. Bonds4

About 2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate

2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate (PubChem CID 22237216) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate
PubChem CID22237216
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate
SMILESO=C(OCC1CC2C=CC1C2)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H20O2/c22-21(23-14-20-13-15-6-7-19(20)12-15)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-11,15,19-20H,12-14H2
InChIKeyPDVFZIUUECEMQX-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate
CID 98571872
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298
(4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid
CID 144573268
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
[(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
CID 144905484
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124933514
[(2R,3S,5R)-5-acetyloxy-3-fluorooxolan-2-yl]methyl 4-phenylbenzoate
CID 101236200
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
[(2S,4R,5S)-4-hydroxy-5-methoxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 67760613

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate (CID 22237216) is 2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate is O=C(OCC1CC2C=CC1C2)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate?
The InChIKey is PDVFZIUUECEMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c22-21(23-14-20-13-15-6-7-19(20)12-15)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-11,15,19-20H,12-14H2.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate?
2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate has a molecular weight of 304.39 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate is sourced from PubChem (CID 22237216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).