1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C19H18F4O4 — CID 91717347

IUPAC1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)OCc1ccc2ccccc2c1
InChIInChI=1S/C19H18F4O4/c20-18(21)19(22,23)12-27-17(25)7-3-6-16(24)26-11-13-8-9-14-4-1-2-5-15(14)10-13/h1-2,4-5,8-10,18H,3,6-7,11-12H2
InChIKeyQVJZDFSQSUUYSF-UHFFFAOYSA-N
MW386.34 g/mol
LogP4.50
Rot. Bonds9

About 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91717347) has the molecular formula C19H18F4O4 and a molecular weight of 386.34 g/mol. Its IUPAC name is 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91717347
Molecular FormulaC19H18F4O4
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)OCc1ccc2ccccc2c1
InChIInChI=1S/C19H18F4O4/c20-18(21)19(22,23)12-27-17(25)7-3-6-16(24)26-11-13-8-9-14-4-1-2-5-15(14)10-13/h1-2,4-5,8-10,18H,3,6-7,11-12H2
InChIKeyQVJZDFSQSUUYSF-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91717347) is 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is O=C(CCCC(=O)OCC(F)(F)C(F)F)OCc1ccc2ccccc2c1.
What is the InChIKey of 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is QVJZDFSQSUUYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O4/c20-18(21)19(22,23)12-27-17(25)7-3-6-16(24)26-11-13-8-9-14-4-1-2-5-15(14)10-13/h1-2,4-5,8-10,18H,3,6-7,11-12H2.
What are the key properties of 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 386.34 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91717347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).