[6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate

C29H29F7O5 — CID 20667979

IUPAC[6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(OCC(F)(F)OC(F)(F)C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C29H29F7O5/c1-2-3-4-5-6-7-16-38-23-12-8-20(9-13-23)26(37)40-25-15-11-21-17-24(14-10-22(21)18-25)39-19-27(30,31)41-29(35,36)28(32,33)34/h8-15,17-18H,2-7,16,19H2,1H3
InChIKeyVTKCRQDDFMIMGV-UHFFFAOYSA-N
MW590.53 g/mol
LogP8.94
Rot. Bonds15

About [6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate

[6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate (PubChem CID 20667979) has the molecular formula C29H29F7O5 and a molecular weight of 590.53 g/mol. Its IUPAC name is [6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate.

Molecular Properties

Compound Name[6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate
PubChem CID20667979
Molecular FormulaC29H29F7O5
Molecular Weight590.53 g/mol
Exact Mass590.19
IUPAC Name[6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(OCC(F)(F)OC(F)(F)C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C29H29F7O5/c1-2-3-4-5-6-7-16-38-23-12-8-20(9-13-23)26(37)40-25-15-11-21-17-24(14-10-22(21)18-25)39-19-27(30,31)41-29(35,36)28(32,33)34/h8-15,17-18H,2-7,16,19H2,1H3
InChIKeyVTKCRQDDFMIMGV-UHFFFAOYSA-N
XLogP8.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate?
The IUPAC name of [6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate (CID 20667979) is [6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate.
What is the SMILES notation for [6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate?
The canonical SMILES for [6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(OCC(F)(F)OC(F)(F)C(F)(F)F)ccc3c2)cc1.
What is the InChIKey of [6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate?
The InChIKey is VTKCRQDDFMIMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F7O5/c1-2-3-4-5-6-7-16-38-23-12-8-20(9-13-23)26(37)40-25-15-11-21-17-24(14-10-22(21)18-25)39-19-27(30,31)41-29(35,36)28(32,33)34/h8-15,17-18H,2-7,16,19H2,1H3.
What are the key properties of [6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate?
[6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate has a molecular weight of 590.53 g/mol, XLogP of 8.94, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]naphthalen-2-yl] 4-octoxybenzoate is sourced from PubChem (CID 20667979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).