1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate

C36H43F3O6 — CID 15218896

IUPAC1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc3cc(C(=O)OC(CCCCCC)C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C36H43F3O6/c1-3-5-7-9-10-11-13-15-33(40)43-30-21-18-26(19-22-30)34(41)44-31-23-20-27-24-29(17-16-28(27)25-31)35(42)45-32(36(37,38)39)14-12-8-6-4-2/h16-25,32H,3-15H2,1-2H3
InChIKeyMBRKGYFGGHEFTB-UHFFFAOYSA-N
MW628.73 g/mol
LogP10.16
Rot. Bonds18

About 1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate

1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate (PubChem CID 15218896) has the molecular formula C36H43F3O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is 1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate
PubChem CID15218896
Molecular FormulaC36H43F3O6
Molecular Weight628.73 g/mol
Exact Mass628.30
IUPAC Name1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc3cc(C(=O)OC(CCCCCC)C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C36H43F3O6/c1-3-5-7-9-10-11-13-15-33(40)43-30-21-18-26(19-22-30)34(41)44-31-23-20-27-24-29(17-16-28(27)25-31)35(42)45-32(36(37,38)39)14-12-8-6-4-2/h16-25,32H,3-15H2,1-2H3
InChIKeyMBRKGYFGGHEFTB-UHFFFAOYSA-N
XLogP10.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 510.16
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 1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate?
The IUPAC name of 1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate (CID 15218896) is 1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate.
What is the SMILES notation for 1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate?
The canonical SMILES for 1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate is CCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc3cc(C(=O)OC(CCCCCC)C(F)(F)F)ccc3c2)cc1.
What is the InChIKey of 1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate?
The InChIKey is MBRKGYFGGHEFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3O6/c1-3-5-7-9-10-11-13-15-33(40)43-30-21-18-26(19-22-30)34(41)44-31-23-20-27-24-29(17-16-28(27)25-31)35(42)45-32(36(37,38)39)14-12-8-6-4-2/h16-25,32H,3-15H2,1-2H3.
What are the key properties of 1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate?
1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate has a molecular weight of 628.73 g/mol, XLogP of 10.16, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctan-2-yl 6-(4-decanoyloxybenzoyl)oxynaphthalene-2-carboxylate is sourced from PubChem (CID 15218896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).