2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate

C20H23N3O11 — CID 20778472

IUPAC2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)COC(=O)C=C)c1=O
InChIInChI=1S/C20H23N3O11/c1-4-14(24)31-10-7-21-18(28)22(8-11-32-15(25)5-2)20(30)23(19(21)29)9-12-33-17(27)13-34-16(26)6-3/h4-6H,1-3,7-13H2
InChIKeyBXONTMTUQNYMFE-UHFFFAOYSA-N
MW481.41 g/mol
LogP-2.10
Rot. Bonds14

About 2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate

2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate (PubChem CID 20778472) has the molecular formula C20H23N3O11 and a molecular weight of 481.41 g/mol. Its IUPAC name is 2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
PubChem CID20778472
Molecular FormulaC20H23N3O11
Molecular Weight481.41 g/mol
Exact Mass481.13
IUPAC Name2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)COC(=O)C=C)c1=O
InChIInChI=1S/C20H23N3O11/c1-4-14(24)31-10-7-21-18(28)22(8-11-32-15(25)5-2)20(30)23(19(21)29)9-12-33-17(27)13-34-16(26)6-3/h4-6H,1-3,7-13H2
InChIKeyBXONTMTUQNYMFE-UHFFFAOYSA-N
XLogP-2.10
TPSA171.20 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 5-2.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate
CID 145340040
2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
CID 123927081
2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate
CID 58984201
2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate
CID 20589073
2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate
CID 158088040
2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2,4,6-trioxo-3,5-bis[6-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 102032461
2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate
CID 58291285
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
(2-ethenoxy-2-oxoethyl) prop-2-enoate
CID 18411317
2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
CID 20801395
2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
CID 20801392
2-(2-oxo-1,3-oxazolidin-3-yl)ethyl prop-2-enoate
CID 22728782

Frequently Asked Questions

What is the IUPAC name of 2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate?
The IUPAC name of 2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate (CID 20778472) is 2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate?
The canonical SMILES for 2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate is C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)COC(=O)C=C)c1=O.
What is the InChIKey of 2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate?
The InChIKey is BXONTMTUQNYMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O11/c1-4-14(24)31-10-7-21-18(28)22(8-11-32-15(25)5-2)20(30)23(19(21)29)9-12-33-17(27)13-34-16(26)6-3/h4-6H,1-3,7-13H2.
What are the key properties of 2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate?
2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate has a molecular weight of 481.41 g/mol, XLogP of -2.10, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate is sourced from PubChem (CID 20778472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).