phenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate

C28H31F3O4 — CID 177111853

IUPACphenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
SMILESCC(C)C(Oc1cc(C(=O)Oc2ccccc2)ccc1C(F)(F)F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C28H31F3O4/c1-16(2)27(34-24-15-18-13-22(24)21-10-6-9-20(18)21)35-25-14-17(11-12-23(25)28(29,30)31)26(32)33-19-7-4-3-5-8-19/h3-5,7-8,11-12,14,16,18,20-22,24,27H,6,9-10,13,15H2,1-2H3
InChIKeyBMHLCTHYNWSGHC-UHFFFAOYSA-N
MW488.55 g/mol
LogP7.13
Rot. Bonds7

About phenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate

phenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate (PubChem CID 177111853) has the molecular formula C28H31F3O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is phenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namephenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
PubChem CID177111853
Molecular FormulaC28H31F3O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Namephenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
SMILESCC(C)C(Oc1cc(C(=O)Oc2ccccc2)ccc1C(F)(F)F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C28H31F3O4/c1-16(2)27(34-24-15-18-13-22(24)21-10-6-9-20(18)21)35-25-14-17(11-12-23(25)28(29,30)31)26(32)33-19-7-4-3-5-8-19/h3-5,7-8,11-12,14,16,18,20-22,24,27H,6,9-10,13,15H2,1-2H3
InChIKeyBMHLCTHYNWSGHC-UHFFFAOYSA-N
XLogP7.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate?
The IUPAC name of phenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate (CID 177111853) is phenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for phenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate?
The canonical SMILES for phenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate is CC(C)C(Oc1cc(C(=O)Oc2ccccc2)ccc1C(F)(F)F)OC1CC2CC1C1CCCC21.
What is the InChIKey of phenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate?
The InChIKey is BMHLCTHYNWSGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3O4/c1-16(2)27(34-24-15-18-13-22(24)21-10-6-9-20(18)21)35-25-14-17(11-12-23(25)28(29,30)31)26(32)33-19-7-4-3-5-8-19/h3-5,7-8,11-12,14,16,18,20-22,24,27H,6,9-10,13,15H2,1-2H3.
What are the key properties of phenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate?
phenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate has a molecular weight of 488.55 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 177111853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).