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

C42H49F3O5 — CID 14847580

IUPAC6-O-[4-(4-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc4cc(C(=O)OC(CCCCCC)C(F)(F)F)ccc4c3)cc2)cc1
InChIInChI=1S/C42H49F3O5/c1-3-5-7-9-10-11-12-14-28-48-37-24-20-31(21-25-37)32-22-26-38(27-23-32)49-40(46)35-18-16-34-30-36(19-17-33(34)29-35)41(47)50-39(42(43,44)45)15-13-8-6-4-2/h16-27,29-30,39H,3-15,28H2,1-2H3
InChIKeyDKDLNMAGZWMTCT-UHFFFAOYSA-N
MW690.84 g/mol
LogP12.30
Rot. Bonds20

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

6-O-[4-(4-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate (PubChem CID 14847580) has the molecular formula C42H49F3O5 and a molecular weight of 690.84 g/mol. Its IUPAC name is 6-O-[4-(4-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-[4-(4-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate
PubChem CID14847580
Molecular FormulaC42H49F3O5
Molecular Weight690.84 g/mol
Exact Mass690.35
IUPAC Name6-O-[4-(4-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc4cc(C(=O)OC(CCCCCC)C(F)(F)F)ccc4c3)cc2)cc1
InChIInChI=1S/C42H49F3O5/c1-3-5-7-9-10-11-12-14-28-48-37-24-20-31(21-25-37)32-22-26-38(27-23-32)49-40(46)35-18-16-34-30-36(19-17-33(34)29-35)41(47)50-39(42(43,44)45)15-13-8-6-4-2/h16-27,29-30,39H,3-15,28H2,1-2H3
InChIKeyDKDLNMAGZWMTCT-UHFFFAOYSA-N
XLogP12.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate?
The IUPAC name of 6-O-[4-(4-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate (CID 14847580) is 6-O-[4-(4-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate.
What is the SMILES notation for 6-O-[4-(4-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate?
The canonical SMILES for 6-O-[4-(4-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate is CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc4cc(C(=O)OC(CCCCCC)C(F)(F)F)ccc4c3)cc2)cc1.
What is the InChIKey of 6-O-[4-(4-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate?
The InChIKey is DKDLNMAGZWMTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F3O5/c1-3-5-7-9-10-11-12-14-28-48-37-24-20-31(21-25-37)32-22-26-38(27-23-32)49-40(46)35-18-16-34-30-36(19-17-33(34)29-35)41(47)50-39(42(43,44)45)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-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate?
6-O-[4-(4-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate has a molecular weight of 690.84 g/mol, XLogP of 12.30, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[4-(4-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 14847580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).