(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol

C23H39N2O8P — CID 172580776

IUPAC(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol
SMILESCC.CC(C)(O)O.CNC(=O)/C=C\N(C=O)CCC(COP1OCc2ccccc2CO1)OC
InChIInChI=1S/C18H25N2O6P.C3H8O2.C2H6/c1-19-18(22)8-10-20(14-21)9-7-17(23-2)13-26-27-24-11-15-5-3-4-6-16(15)12-25-27;1-3(2,4)5;1-2/h3-6,8,10,14,17H,7,9,11-13H2,1-2H3,(H,19,22);4-5H,1-2H3;1-2H3/b10-8-;;
InChIKeyAGEICXQWEPZSFN-GPWRMYTLSA-N
MW502.55 g/mol
LogP2.83
Rot. Bonds10

About (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol

(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol (PubChem CID 172580776) has the molecular formula C23H39N2O8P and a molecular weight of 502.55 g/mol. Its IUPAC name is (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol.

Molecular Properties

Compound Name(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol
PubChem CID172580776
Molecular FormulaC23H39N2O8P
Molecular Weight502.55 g/mol
Exact Mass502.24
IUPAC Name(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol
SMILESCC.CC(C)(O)O.CNC(=O)/C=C\N(C=O)CCC(COP1OCc2ccccc2CO1)OC
InChIInChI=1S/C18H25N2O6P.C3H8O2.C2H6/c1-19-18(22)8-10-20(14-21)9-7-17(23-2)13-26-27-24-11-15-5-3-4-6-16(15)12-25-27;1-3(2,4)5;1-2/h3-6,8,10,14,17H,7,9,11-13H2,1-2H3,(H,19,22);4-5H,1-2H3;1-2H3/b10-8-;;
InChIKeyAGEICXQWEPZSFN-GPWRMYTLSA-N
XLogP2.83
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol?
The IUPAC name of (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol (CID 172580776) is (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol.
What is the SMILES notation for (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol?
The canonical SMILES for (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol is CC.CC(C)(O)O.CNC(=O)/C=C\N(C=O)CCC(COP1OCc2ccccc2CO1)OC.
What is the InChIKey of (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol?
The InChIKey is AGEICXQWEPZSFN-GPWRMYTLSA-N. The full InChI is InChI=1S/C18H25N2O6P.C3H8O2.C2H6/c1-19-18(22)8-10-20(14-21)9-7-17(23-2)13-26-27-24-11-15-5-3-4-6-16(15)12-25-27;1-3(2,4)5;1-2/h3-6,8,10,14,17H,7,9,11-13H2,1-2H3,(H,19,22);4-5H,1-2H3;1-2H3/b10-8-;;.
What are the key properties of (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol?
(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol has a molecular weight of 502.55 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide;ethane;propane-2,2-diol is sourced from PubChem (CID 172580776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).