1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C20H23N3O6 — CID 55536267

IUPAC1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(O)COc2ccc(C(C)=O)cc2)c1=O
InChIInChI=1S/C20H23N3O6/c1-4-10-21-18(26)22(11-5-2)20(28)23(19(21)27)12-16(25)13-29-17-8-6-15(7-9-17)14(3)24/h4-9,16,25H,1-2,10-13H2,3H3
InChIKeyHBQKJAJICHFOLK-UHFFFAOYSA-N
MW401.42 g/mol
LogP0.19
Rot. Bonds10

About 1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 55536267) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID55536267
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(O)COc2ccc(C(C)=O)cc2)c1=O
InChIInChI=1S/C20H23N3O6/c1-4-10-21-18(26)22(11-5-2)20(28)23(19(21)27)12-16(25)13-29-17-8-6-15(7-9-17)14(3)24/h4-9,16,25H,1-2,10-13H2,3H3
InChIKeyHBQKJAJICHFOLK-UHFFFAOYSA-N
XLogP0.19
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 55536267) is 1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CC(O)COc2ccc(C(C)=O)cc2)c1=O.
What is the InChIKey of 1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HBQKJAJICHFOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-4-10-21-18(26)22(11-5-2)20(28)23(19(21)27)12-16(25)13-29-17-8-6-15(7-9-17)14(3)24/h4-9,16,25H,1-2,10-13H2,3H3.
What are the key properties of 1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 401.42 g/mol, XLogP of 0.19, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 55536267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).