[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate

C26H31F5O5 — CID 89164647

IUPAC[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(C)CC(C(=O)Oc1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1)C(C)C
InChIInChI=1S/C26H31F5O5/c1-6-24(4,5)13-21(16(2)3)23(33)36-20-10-8-17-11-19(9-7-18(17)12-20)34-14-22(32)35-15-25(27,28)26(29,30)31/h7-12,16,21H,6,13-15H2,1-5H3
InChIKeyPXGXDCHKPOAMBD-UHFFFAOYSA-N
MW518.52 g/mol
LogP6.96
Rot. Bonds11

About [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate

[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate (PubChem CID 89164647) has the molecular formula C26H31F5O5 and a molecular weight of 518.52 g/mol. Its IUPAC name is [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Name[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate
PubChem CID89164647
Molecular FormulaC26H31F5O5
Molecular Weight518.52 g/mol
Exact Mass518.21
IUPAC Name[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(C)CC(C(=O)Oc1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1)C(C)C
InChIInChI=1S/C26H31F5O5/c1-6-24(4,5)13-21(16(2)3)23(33)36-20-10-8-17-11-19(9-7-18(17)12-20)34-14-22(32)35-15-25(27,28)26(29,30)31/h7-12,16,21H,6,13-15H2,1-5H3
InChIKeyPXGXDCHKPOAMBD-UHFFFAOYSA-N
XLogP6.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate?
The IUPAC name of [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate (CID 89164647) is [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate.
What is the SMILES notation for [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate?
The canonical SMILES for [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate is CCC(C)(C)CC(C(=O)Oc1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1)C(C)C.
What is the InChIKey of [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate?
The InChIKey is PXGXDCHKPOAMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F5O5/c1-6-24(4,5)13-21(16(2)3)23(33)36-20-10-8-17-11-19(9-7-18(17)12-20)34-14-22(32)35-15-25(27,28)26(29,30)31/h7-12,16,21H,6,13-15H2,1-5H3.
What are the key properties of [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate?
[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate has a molecular weight of 518.52 g/mol, XLogP of 6.96, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 89164647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).