3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate

C45H46F6O7 — CID 134461962

IUPAC3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
SMILESCC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc2ccc(C(=O)c3ccc4ccccc4c3)cc2c1)C(=O)OC1CC2CCC1C2)C(=O)OCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C45H46F6O7/c1-41(2,38(53)56-23-36(44(46,47)48)45(49,50)51)24-43(5,40(55)58-35-19-26-10-11-30(35)18-26)25-42(3,4)39(54)57-34-17-16-28-13-15-32(21-33(28)22-34)37(52)31-14-12-27-8-6-7-9-29(27)20-31/h6-9,12-17,20-22,26,30,35-36H,10-11,18-19,23-25H2,1-5H3
InChIKeyHKGVCDAHRCTMMU-UHFFFAOYSA-N
MW812.84 g/mol
LogP10.98
Rot. Bonds13

About 3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate

3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate (PubChem CID 134461962) has the molecular formula C45H46F6O7 and a molecular weight of 812.84 g/mol. Its IUPAC name is 3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
PubChem CID134461962
Molecular FormulaC45H46F6O7
Molecular Weight812.84 g/mol
Exact Mass812.31
IUPAC Name3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
SMILESCC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc2ccc(C(=O)c3ccc4ccccc4c3)cc2c1)C(=O)OC1CC2CCC1C2)C(=O)OCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C45H46F6O7/c1-41(2,38(53)56-23-36(44(46,47)48)45(49,50)51)24-43(5,40(55)58-35-19-26-10-11-30(35)18-26)25-42(3,4)39(54)57-34-17-16-28-13-15-32(21-33(28)22-34)37(52)31-14-12-27-8-6-7-9-29(27)20-31/h6-9,12-17,20-22,26,30,35-36H,10-11,18-19,23-25H2,1-5H3
InChIKeyHKGVCDAHRCTMMU-UHFFFAOYSA-N
XLogP10.98
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.84
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate (CID 134461962) is 3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate is CC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc2ccc(C(=O)c3ccc4ccccc4c3)cc2c1)C(=O)OC1CC2CCC1C2)C(=O)OCC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The InChIKey is HKGVCDAHRCTMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F6O7/c1-41(2,38(53)56-23-36(44(46,47)48)45(49,50)51)24-43(5,40(55)58-35-19-26-10-11-30(35)18-26)25-42(3,4)39(54)57-34-17-16-28-13-15-32(21-33(28)22-34)37(52)31-14-12-27-8-6-7-9-29(27)20-31/h6-9,12-17,20-22,26,30,35-36H,10-11,18-19,23-25H2,1-5H3.
What are the key properties of 3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate has a molecular weight of 812.84 g/mol, XLogP of 10.98, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate is sourced from PubChem (CID 134461962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).