phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate

C27H29F3O4 — CID 177111843

IUPACphenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
SMILESCC(C)C1(Oc2cc(C(=O)Oc3ccccc3)ccc2OC(F)(F)F)CC2CC1C1CCCC21
InChIInChI=1S/C27H29F3O4/c1-16(2)26(15-18-13-22(26)21-10-6-9-20(18)21)33-24-14-17(11-12-23(24)34-27(28,29)30)25(31)32-19-7-4-3-5-8-19/h3-5,7-8,11-12,14,16,18,20-22H,6,9-10,13,15H2,1-2H3
InChIKeyUWHOKKFMMGKXDT-UHFFFAOYSA-N
MW474.52 g/mol
LogP7.03
Rot. Bonds6

About phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate

phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate (PubChem CID 177111843) has the molecular formula C27H29F3O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namephenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
PubChem CID177111843
Molecular FormulaC27H29F3O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Namephenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
SMILESCC(C)C1(Oc2cc(C(=O)Oc3ccccc3)ccc2OC(F)(F)F)CC2CC1C1CCCC21
InChIInChI=1S/C27H29F3O4/c1-16(2)26(15-18-13-22(26)21-10-6-9-20(18)21)33-24-14-17(11-12-23(24)34-27(28,29)30)25(31)32-19-7-4-3-5-8-19/h3-5,7-8,11-12,14,16,18,20-22H,6,9-10,13,15H2,1-2H3
InChIKeyUWHOKKFMMGKXDT-UHFFFAOYSA-N
XLogP7.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111243
phenyl 3-[(4-prop-1-en-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111269
4-fluoro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170686124
phenyl 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111738
phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate
CID 177111730
phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate
CID 177112008
4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170686481
phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yloxy]-4-(trifluoromethyl)benzoate
CID 177112139
phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111648
phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate
CID 177111763
phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111561
2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111092

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate?
The IUPAC name of phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate (CID 177111843) is phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate?
The canonical SMILES for phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate is CC(C)C1(Oc2cc(C(=O)Oc3ccccc3)ccc2OC(F)(F)F)CC2CC1C1CCCC21.
What is the InChIKey of phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate?
The InChIKey is UWHOKKFMMGKXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O4/c1-16(2)26(15-18-13-22(26)21-10-6-9-20(18)21)33-24-14-17(11-12-23(24)34-27(28,29)30)25(31)32-19-7-4-3-5-8-19/h3-5,7-8,11-12,14,16,18,20-22H,6,9-10,13,15H2,1-2H3.
What are the key properties of phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate?
phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate has a molecular weight of 474.52 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 177111843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).