9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione

C26H26F2N2O7 — CID 139975980

IUPAC9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
SMILESCN1C(=O)OC2(CCN(CCCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C12OC(=O)C(=O)O2
InChIInChI=1S/C26H26F2N2O7/c1-29-24(33)37-25(26(29)35-22(31)23(32)36-26)11-14-30(15-12-25)13-2-16-34-21(17-3-7-19(27)8-4-17)18-5-9-20(28)10-6-18/h3-10,21H,2,11-16H2,1H3
InChIKeyZWOOUJXBPDQQDV-UHFFFAOYSA-N
MW516.50 g/mol
LogP3.13
Rot. Bonds7

About 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione

9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione (PubChem CID 139975980) has the molecular formula C26H26F2N2O7 and a molecular weight of 516.50 g/mol. Its IUPAC name is 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione.

Molecular Properties

Compound Name9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
PubChem CID139975980
Molecular FormulaC26H26F2N2O7
Molecular Weight516.50 g/mol
Exact Mass516.17
IUPAC Name9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
SMILESCN1C(=O)OC2(CCN(CCCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C12OC(=O)C(=O)O2
InChIInChI=1S/C26H26F2N2O7/c1-29-24(33)37-25(26(29)35-22(31)23(32)36-26)11-14-30(15-12-25)13-2-16-34-21(17-3-7-19(27)8-4-17)18-5-9-20(28)10-6-18/h3-10,21H,2,11-16H2,1H3
InChIKeyZWOOUJXBPDQQDV-UHFFFAOYSA-N
XLogP3.13
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
The IUPAC name of 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione (CID 139975980) is 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione.
What is the SMILES notation for 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
The canonical SMILES for 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione is CN1C(=O)OC2(CCN(CCCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C12OC(=O)C(=O)O2.
What is the InChIKey of 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
The InChIKey is ZWOOUJXBPDQQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O7/c1-29-24(33)37-25(26(29)35-22(31)23(32)36-26)11-14-30(15-12-25)13-2-16-34-21(17-3-7-19(27)8-4-17)18-5-9-20(28)10-6-18/h3-10,21H,2,11-16H2,1H3.
What are the key properties of 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione has a molecular weight of 516.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione is sourced from PubChem (CID 139975980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).