2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

C20H16F17NO4 — CID 101479878

IUPAC2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCn1cc2c(c1)OCCCO2
InChIInChI=1S/C20H16F17NO4/c21-13(22,3-2-12(39)42-7-4-38-8-10-11(9-38)41-6-1-5-40-10)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h8-9H,1-7H2
InChIKeySPTUKUFCZCFBSB-UHFFFAOYSA-N
MW657.32 g/mol
LogP6.98
Rot. Bonds12

About 2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate (PubChem CID 101479878) has the molecular formula C20H16F17NO4 and a molecular weight of 657.32 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
PubChem CID101479878
Molecular FormulaC20H16F17NO4
Molecular Weight657.32 g/mol
Exact Mass657.08
IUPAC Name2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCn1cc2c(c1)OCCCO2
InChIInChI=1S/C20H16F17NO4/c21-13(22,3-2-12(39)42-7-4-38-8-10-11(9-38)41-6-1-5-40-10)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h8-9H,1-7H2
InChIKeySPTUKUFCZCFBSB-UHFFFAOYSA-N
XLogP6.98
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.32
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The IUPAC name of 2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate (CID 101479878) is 2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate.
What is the SMILES notation for 2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The canonical SMILES for 2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate is O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCn1cc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The InChIKey is SPTUKUFCZCFBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F17NO4/c21-13(22,3-2-12(39)42-7-4-38-8-10-11(9-38)41-6-1-5-40-10)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h8-9H,1-7H2.
What are the key properties of 2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate has a molecular weight of 657.32 g/mol, XLogP of 6.98, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyrrol-7-yl)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate is sourced from PubChem (CID 101479878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).