[4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate

C36H45F3O5 — CID 14692673

IUPAC[4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc2cc(C(=O)Oc3ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C36H45F3O5/c1-3-5-7-9-10-11-12-14-24-42-32-23-20-28-25-30(17-16-29(28)26-32)35(41)43-31-21-18-27(19-22-31)34(40)44-33(36(37,38)39)15-13-8-6-4-2/h16-23,25-26,33H,3-15,24H2,1-2H3/t33-/m1/s1
InChIKeyGNDNQIJFNZARKI-MGBGTMOVSA-N
MW614.75 g/mol
LogP10.64
Rot. Bonds19

About [4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate

[4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate (PubChem CID 14692673) has the molecular formula C36H45F3O5 and a molecular weight of 614.75 g/mol. Its IUPAC name is [4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate
PubChem CID14692673
Molecular FormulaC36H45F3O5
Molecular Weight614.75 g/mol
Exact Mass614.32
IUPAC Name[4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc2cc(C(=O)Oc3ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C36H45F3O5/c1-3-5-7-9-10-11-12-14-24-42-32-23-20-28-25-30(17-16-29(28)26-32)35(41)43-31-21-18-27(19-22-31)34(40)44-33(36(37,38)39)15-13-8-6-4-2/h16-23,25-26,33H,3-15,24H2,1-2H3/t33-/m1/s1
InChIKeyGNDNQIJFNZARKI-MGBGTMOVSA-N
XLogP10.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 510.64
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'}

Analyze [4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate?
The IUPAC name of [4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate (CID 14692673) is [4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate.
What is the SMILES notation for [4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate?
The canonical SMILES for [4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate is CCCCCCCCCCOc1ccc2cc(C(=O)Oc3ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of [4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate?
The InChIKey is GNDNQIJFNZARKI-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H45F3O5/c1-3-5-7-9-10-11-12-14-24-42-32-23-20-28-25-30(17-16-29(28)26-32)35(41)43-31-21-18-27(19-22-31)34(40)44-33(36(37,38)39)15-13-8-6-4-2/h16-23,25-26,33H,3-15,24H2,1-2H3/t33-/m1/s1.
What are the key properties of [4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate?
[4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate has a molecular weight of 614.75 g/mol, XLogP of 10.64, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 6-decoxynaphthalene-2-carboxylate is sourced from PubChem (CID 14692673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).