3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid

C15H15FO4 — CID 170685933

IUPAC3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid
SMILESC=CC1(Oc2cc(C(=O)O)ccc2F)CC2CCC1O2
InChIInChI=1S/C15H15FO4/c1-2-15(8-10-4-6-13(15)19-10)20-12-7-9(14(17)18)3-5-11(12)16/h2-3,5,7,10,13H,1,4,6,8H2,(H,17,18)
InChIKeyZGQCARKVOXHYGW-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.78
Rot. Bonds4

About 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid

3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid (PubChem CID 170685933) has the molecular formula C15H15FO4 and a molecular weight of 278.28 g/mol. Its IUPAC name is 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid
PubChem CID170685933
Molecular FormulaC15H15FO4
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Name3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid
SMILESC=CC1(Oc2cc(C(=O)O)ccc2F)CC2CCC1O2
InChIInChI=1S/C15H15FO4/c1-2-15(8-10-4-6-13(15)19-10)20-12-7-9(14(17)18)3-5-11(12)16/h2-3,5,7,10,13H,1,4,6,8H2,(H,17,18)
InChIKeyZGQCARKVOXHYGW-UHFFFAOYSA-N
XLogP2.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111561
phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate
CID 177111795
3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid
CID 170686633
2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]benzoyl]oxyethanesulfonate
CID 177111077
4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid
CID 170686528
3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate
CID 170686106
4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 131617153
3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid
CID 170686635
4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid
CID 170686279
4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid
CID 107453125
3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoic acid
CID 170686045
3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoic acid
CID 66372220

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid (CID 170685933) is 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid is C=CC1(Oc2cc(C(=O)O)ccc2F)CC2CCC1O2.
What is the InChIKey of 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid?
The InChIKey is ZGQCARKVOXHYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO4/c1-2-15(8-10-4-6-13(15)19-10)20-12-7-9(14(17)18)3-5-11(12)16/h2-3,5,7,10,13H,1,4,6,8H2,(H,17,18).
What are the key properties of 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid?
3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid has a molecular weight of 278.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid is sourced from PubChem (CID 170685933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).