(Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide

C25H36FN2O6P — CID 171528705

IUPAC(Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C\N(C=O)C1CCC(COP2OCc3c(F)c(C(C)(C)C)cc(C(C)(C)C)c3O2)O1
InChIInChI=1S/C25H36FN2O6P/c1-24(2,3)18-12-19(25(4,5)6)23-17(22(18)26)14-32-35(34-23)31-13-16-8-9-21(33-16)28(15-29)11-10-20(30)27-7/h10-12,15-16,21H,8-9,13-14H2,1-7H3,(H,27,30)/b11-10-
InChIKeyNQRBUBPRETYKDG-KHPPLWFESA-N
MW510.54 g/mol
LogP4.80
Rot. Bonds7

About (Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide

(Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide (PubChem CID 171528705) has the molecular formula C25H36FN2O6P and a molecular weight of 510.54 g/mol. Its IUPAC name is (Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide
PubChem CID171528705
Molecular FormulaC25H36FN2O6P
Molecular Weight510.54 g/mol
Exact Mass510.23
IUPAC Name(Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C\N(C=O)C1CCC(COP2OCc3c(F)c(C(C)(C)C)cc(C(C)(C)C)c3O2)O1
InChIInChI=1S/C25H36FN2O6P/c1-24(2,3)18-12-19(25(4,5)6)23-17(22(18)26)14-32-35(34-23)31-13-16-8-9-21(33-16)28(15-29)11-10-20(30)27-7/h10-12,15-16,21H,8-9,13-14H2,1-7H3,(H,27,30)/b11-10-
InChIKeyNQRBUBPRETYKDG-KHPPLWFESA-N
XLogP4.80
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide?
The IUPAC name of (Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide (CID 171528705) is (Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide?
The canonical SMILES for (Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide is CNC(=O)/C=C\N(C=O)C1CCC(COP2OCc3c(F)c(C(C)(C)C)cc(C(C)(C)C)c3O2)O1.
What is the InChIKey of (Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide?
The InChIKey is NQRBUBPRETYKDG-KHPPLWFESA-N. The full InChI is InChI=1S/C25H36FN2O6P/c1-24(2,3)18-12-19(25(4,5)6)23-17(22(18)26)14-32-35(34-23)31-13-16-8-9-21(33-16)28(15-29)11-10-20(30)27-7/h10-12,15-16,21H,8-9,13-14H2,1-7H3,(H,27,30)/b11-10-.
What are the key properties of (Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide?
(Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide has a molecular weight of 510.54 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide is sourced from PubChem (CID 171528705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).