3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate

C19H20FO3- — CID 170685942

IUPAC3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate
SMILESC=CC1(Oc2cc(C(=O)[O-])ccc2F)CC2CC1C1CCCC21
InChIInChI=1S/C19H21FO3/c1-2-19(10-12-8-15(19)14-5-3-4-13(12)14)23-17-9-11(18(21)22)6-7-16(17)20/h2,6-7,9,12-15H,1,3-5,8,10H2,(H,21,22)/p-1
InChIKeyUORAMWUDKTWASW-UHFFFAOYSA-M
MW315.36 g/mol
LogP2.95
Rot. Bonds4

About 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate

3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate (PubChem CID 170685942) has the molecular formula C19H20FO3- and a molecular weight of 315.36 g/mol. Its IUPAC name is 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate.

Molecular Properties

Compound Name3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate
PubChem CID170685942
Molecular FormulaC19H20FO3-
Molecular Weight315.36 g/mol
Exact Mass315.14
IUPAC Name3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate
SMILESC=CC1(Oc2cc(C(=O)[O-])ccc2F)CC2CC1C1CCCC21
InChIInChI=1S/C19H21FO3/c1-2-19(10-12-8-15(19)14-5-3-4-13(12)14)23-17-9-11(18(21)22)6-7-16(17)20/h2,6-7,9,12-15H,1,3-5,8,10H2,(H,21,22)/p-1
InChIKeyUORAMWUDKTWASW-UHFFFAOYSA-M
XLogP2.95
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58049005
[3-(Trifluoromethyl)phenyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 68211725
ethyl 5-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]-2-fluorobenzoate
CID 70660925
[3-[3-(4-Fluorophenyl)prop-2-enoyl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 76672903
(7-Iodo-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 122432438
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134463754
(1,7-Dimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134467380
3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 141398440
3-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 141398511
2,2-Difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypentanoic acid
CID 156384005
3-[4-[(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoic acid
CID 156384128
2,2-Difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoic acid
CID 156384130

Frequently Asked Questions

What is the IUPAC name of 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate?
The IUPAC name of 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate (CID 170685942) is 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate.
What is the SMILES notation for 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate?
The canonical SMILES for 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate is C=CC1(Oc2cc(C(=O)[O-])ccc2F)CC2CC1C1CCCC21.
What is the InChIKey of 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate?
The InChIKey is UORAMWUDKTWASW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21FO3/c1-2-19(10-12-8-15(19)14-5-3-4-13(12)14)23-17-9-11(18(21)22)6-7-16(17)20/h2,6-7,9,12-15H,1,3-5,8,10H2,(H,21,22)/p-1.
What are the key properties of 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate?
3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate has a molecular weight of 315.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate is sourced from PubChem (CID 170685942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).