phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate

C22H21FO3 — CID 177111795

IUPACphenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate
SMILESC=CC1(Oc2cc(C(=O)Oc3ccccc3)ccc2F)CC2CCC1C2
InChIInChI=1S/C22H21FO3/c1-2-22(14-15-8-10-17(22)12-15)26-20-13-16(9-11-19(20)23)21(24)25-18-6-4-3-5-7-18/h2-7,9,11,13,15,17H,1,8,10,12,14H2
InChIKeyYGKZFEWJCYIQDW-UHFFFAOYSA-N
MW352.41 g/mol
LogP5.17
Rot. Bonds5

About phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate

phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate (PubChem CID 177111795) has the molecular formula C22H21FO3 and a molecular weight of 352.41 g/mol. Its IUPAC name is phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate.

Molecular Properties

Compound Namephenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate
PubChem CID177111795
Molecular FormulaC22H21FO3
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Namephenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate
SMILESC=CC1(Oc2cc(C(=O)Oc3ccccc3)ccc2F)CC2CCC1C2
InChIInChI=1S/C22H21FO3/c1-2-22(14-15-8-10-17(22)12-15)26-20-13-16(9-11-19(20)23)21(24)25-18-6-4-3-5-7-18/h2-7,9,11,13,15,17H,1,8,10,12,14H2
InChIKeyYGKZFEWJCYIQDW-UHFFFAOYSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111738
phenyl 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111243
phenyl 4-fluoro-3-[(4-propan-2-yl-10-thiatricyclo[5.2.1.02,6]decan-4-yl)oxy]benzoate
CID 177111138
phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111561
phenyl 3-(1-ethynylcyclopentyl)oxy-4-fluorobenzoate
CID 177111762
phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111339
4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid
CID 170686528
phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate
CID 177111606
(4-prop-2-enoxyphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139854089
phenyl 3-[(4-prop-1-en-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111269
phenyl 3-ethenoxybenzoate
CID 67996629
4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid
CID 67832924

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate?
The IUPAC name of phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate (CID 177111795) is phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate.
What is the SMILES notation for phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate?
The canonical SMILES for phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate is C=CC1(Oc2cc(C(=O)Oc3ccccc3)ccc2F)CC2CCC1C2.
What is the InChIKey of phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate?
The InChIKey is YGKZFEWJCYIQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO3/c1-2-22(14-15-8-10-17(22)12-15)26-20-13-16(9-11-19(20)23)21(24)25-18-6-4-3-5-7-18/h2-7,9,11,13,15,17H,1,8,10,12,14H2.
What are the key properties of phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate?
phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate has a molecular weight of 352.41 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate is sourced from PubChem (CID 177111795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).