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

C43H49F3O6 — CID 14847576

IUPAC6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccc4cc(C(=O)OC(CCCCCC)C(F)(F)F)ccc4c3)cc2)cc1
InChIInChI=1S/C43H49F3O6/c1-3-5-7-9-10-11-12-14-28-50-40(47)33-18-16-31(17-19-33)32-24-26-38(27-25-32)51-41(48)36-22-20-35-30-37(23-21-34(35)29-36)42(49)52-39(43(44,45)46)15-13-8-6-4-2/h16-27,29-30,39H,3-15,28H2,1-2H3
InChIKeyXDHYDKNFQIZHRF-UHFFFAOYSA-N
MW718.85 g/mol
LogP12.08
Rot. Bonds20

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

6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate (PubChem CID 14847576) has the molecular formula C43H49F3O6 and a molecular weight of 718.85 g/mol. Its IUPAC name is 6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate
PubChem CID14847576
Molecular FormulaC43H49F3O6
Molecular Weight718.85 g/mol
Exact Mass718.35
IUPAC Name6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccc4cc(C(=O)OC(CCCCCC)C(F)(F)F)ccc4c3)cc2)cc1
InChIInChI=1S/C43H49F3O6/c1-3-5-7-9-10-11-12-14-28-50-40(47)33-18-16-31(17-19-33)32-24-26-38(27-25-32)51-41(48)36-22-20-35-30-37(23-21-34(35)29-36)42(49)52-39(43(44,45)46)15-13-8-6-4-2/h16-27,29-30,39H,3-15,28H2,1-2H3
InChIKeyXDHYDKNFQIZHRF-UHFFFAOYSA-N
XLogP12.08
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 ≤ 512.08
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate?
The IUPAC name of 6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate (CID 14847576) is 6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate.
What is the SMILES notation for 6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate?
The canonical SMILES for 6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate is CCCCCCCCCCOC(=O)c1ccc(-c2ccc(OC(=O)c3ccc4cc(C(=O)OC(CCCCCC)C(F)(F)F)ccc4c3)cc2)cc1.
What is the InChIKey of 6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate?
The InChIKey is XDHYDKNFQIZHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F3O6/c1-3-5-7-9-10-11-12-14-28-50-40(47)33-18-16-31(17-19-33)32-24-26-38(27-25-32)51-41(48)36-22-20-35-30-37(23-21-34(35)29-36)42(49)52-39(43(44,45)46)15-13-8-6-4-2/h16-27,29-30,39H,3-15,28H2,1-2H3.
What are the key properties of 6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate?
6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate has a molecular weight of 718.85 g/mol, XLogP of 12.08, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 14847576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).