3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate

C22H22F3O3- — CID 170686138

IUPAC3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate
SMILESC=CC1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C22H23F3O3/c1-2-21(10-14-8-16(21)19-12-4-3-11(7-12)18(14)19)28-17-9-13(20(26)27)5-6-15(17)22(23,24)25/h2,5-6,9,11-12,14,16,18-19H,1,3-4,7-8,10H2,(H,26,27)/p-1
InChIKeyXYGRAQXTFXZREU-UHFFFAOYSA-M
MW391.41 g/mol
LogP4.07
Rot. Bonds4

About 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate

3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate (PubChem CID 170686138) has the molecular formula C22H22F3O3- and a molecular weight of 391.41 g/mol. Its IUPAC name is 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate
PubChem CID170686138
Molecular FormulaC22H22F3O3-
Molecular Weight391.41 g/mol
Exact Mass391.15
IUPAC Name3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate
SMILESC=CC1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C22H23F3O3/c1-2-21(10-14-8-16(21)19-12-4-3-11(7-12)18(14)19)28-17-9-13(20(26)27)5-6-15(17)22(23,24)25/h2,5-6,9,11-12,14,16,18-19H,1,3-4,7-8,10H2,(H,26,27)/p-1
InChIKeyXYGRAQXTFXZREU-UHFFFAOYSA-M
XLogP4.07
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2-Bicyclo[2.2.1]heptanylmethoxy)-5-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 122477130
2,2-Difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypentanoic acid
CID 156384010
3-[4-[(4-Ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoic acid
CID 156384011
2,2-Difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoic acid
CID 156384127
3-[4-[(4-Ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoropropanoic acid
CID 156384129
3-[4-[(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684582
2,2-Difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-3-phenylpropanoate
CID 156684585
3-Cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
CID 156684643
2,2-Difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate
CID 156684653
3-[4-[(4-Ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate
CID 156684664
2,2-Difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate
CID 156684676
3-Cyclohexyl-3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
CID 156684780

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate?
The IUPAC name of 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate (CID 170686138) is 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate?
The canonical SMILES for 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate is C=CC1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate?
The InChIKey is XYGRAQXTFXZREU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23F3O3/c1-2-21(10-14-8-16(21)19-12-4-3-11(7-12)18(14)19)28-17-9-13(20(26)27)5-6-15(17)22(23,24)25/h2,5-6,9,11-12,14,16,18-19H,1,3-4,7-8,10H2,(H,26,27)/p-1.
What are the key properties of 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate?
3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate has a molecular weight of 391.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170686138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).