2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate

C43H49F3O6 — CID 67568293

IUPAC2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc4cc(C(=O)OC(CCCCCC)C(F)(F)F)ccc4c3)cc2)cc1
InChIInChI=1S/C43H49F3O6/c1-3-5-7-9-10-11-12-14-16-40(47)50-37-25-21-31(22-26-37)32-23-27-38(28-24-32)51-41(48)35-19-17-34-30-36(20-18-33(34)29-35)42(49)52-39(43(44,45)46)15-13-8-6-4-2/h17-30,39H,3-16H2,1-2H3
InChIKeyTUHGFRFVBIPRSO-UHFFFAOYSA-N
MW718.85 g/mol
LogP12.22
Rot. Bonds20

About 2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate

2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate (PubChem CID 67568293) has the molecular formula C43H49F3O6 and a molecular weight of 718.85 g/mol. Its IUPAC name is 2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate
PubChem CID67568293
Molecular FormulaC43H49F3O6
Molecular Weight718.85 g/mol
Exact Mass718.35
IUPAC Name2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc4cc(C(=O)OC(CCCCCC)C(F)(F)F)ccc4c3)cc2)cc1
InChIInChI=1S/C43H49F3O6/c1-3-5-7-9-10-11-12-14-16-40(47)50-37-25-21-31(22-26-37)32-23-27-38(28-24-32)51-41(48)35-19-17-34-30-36(20-18-33(34)29-35)42(49)52-39(43(44,45)46)15-13-8-6-4-2/h17-30,39H,3-16H2,1-2H3
InChIKeyTUHGFRFVBIPRSO-UHFFFAOYSA-N
XLogP12.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.85
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate
CID 172750253
1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686504
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
CID 139709844
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate
CID 139709823
[4-[(2R)-1,1,1-trifluoro-12-[4-[4-[(11S)-12,12,12-trifluoro-11-[4-[4-(4-octoxyphenyl)benzoyl]oxybenzoyl]oxydodecyl]phenyl]phenyl]dodecan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101266588

Frequently Asked Questions

What is the IUPAC name of 2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate?
The IUPAC name of 2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate (CID 67568293) is 2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate.
What is the SMILES notation for 2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate?
The canonical SMILES for 2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate is CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc4cc(C(=O)OC(CCCCCC)C(F)(F)F)ccc4c3)cc2)cc1.
What is the InChIKey of 2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate?
The InChIKey is TUHGFRFVBIPRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F3O6/c1-3-5-7-9-10-11-12-14-16-40(47)50-37-25-21-31(22-26-37)32-23-27-38(28-24-32)51-41(48)35-19-17-34-30-36(20-18-33(34)29-35)42(49)52-39(43(44,45)46)15-13-8-6-4-2/h17-30,39H,3-16H2,1-2H3.
What are the key properties of 2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate?
2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate has a molecular weight of 718.85 g/mol, XLogP of 12.22, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 67568293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).