5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine

C31H32F13NO3 — CID 19050274

IUPAC5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1ccc(-c2ccc3c(c2)OC(CCCCCCCCCC2CC2)O3)cn1
InChIInChI=1S/C31H32F13NO3/c32-26(33,27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)44)18-46-24-15-13-21(17-45-24)20-12-14-22-23(16-20)48-25(47-22)9-7-5-3-1-2-4-6-8-19-10-11-19/h12-17,19,25H,1-11,18H2
InChIKeySRXBIYRELQZDNT-UHFFFAOYSA-N
MW713.58 g/mol
LogP10.88
Rot. Bonds18

About 5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine

5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine (PubChem CID 19050274) has the molecular formula C31H32F13NO3 and a molecular weight of 713.58 g/mol. Its IUPAC name is 5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine.

Molecular Properties

Compound Name5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine
PubChem CID19050274
Molecular FormulaC31H32F13NO3
Molecular Weight713.58 g/mol
Exact Mass713.22
IUPAC Name5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1ccc(-c2ccc3c(c2)OC(CCCCCCCCCC2CC2)O3)cn1
InChIInChI=1S/C31H32F13NO3/c32-26(33,27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)44)18-46-24-15-13-21(17-45-24)20-12-14-22-23(16-20)48-25(47-22)9-7-5-3-1-2-4-6-8-19-10-11-19/h12-17,19,25H,1-11,18H2
InChIKeySRXBIYRELQZDNT-UHFFFAOYSA-N
XLogP10.88
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.58
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine?
The IUPAC name of 5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine (CID 19050274) is 5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine.
What is the SMILES notation for 5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine?
The canonical SMILES for 5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1ccc(-c2ccc3c(c2)OC(CCCCCCCCCC2CC2)O3)cn1.
What is the InChIKey of 5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine?
The InChIKey is SRXBIYRELQZDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F13NO3/c32-26(33,27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)44)18-46-24-15-13-21(17-45-24)20-12-14-22-23(16-20)48-25(47-22)9-7-5-3-1-2-4-6-8-19-10-11-19/h12-17,19,25H,1-11,18H2.
What are the key properties of 5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine?
5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine has a molecular weight of 713.58 g/mol, XLogP of 10.88, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine is sourced from PubChem (CID 19050274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).