1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C18H19N3O4 — CID 84597810

IUPAC1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccc3c(c2)COC3)c1=O
InChIInChI=1S/C18H19N3O4/c1-3-7-19-16(22)20(8-4-2)18(24)21(17(19)23)10-13-5-6-14-11-25-12-15(14)9-13/h3-6,9H,1-2,7-8,10-12H2
InChIKeyZNGKETOKEOCUNK-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.62
Rot. Bonds6

About 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 84597810) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID84597810
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccc3c(c2)COC3)c1=O
InChIInChI=1S/C18H19N3O4/c1-3-7-19-16(22)20(8-4-2)18(24)21(17(19)23)10-13-5-6-14-11-25-12-15(14)9-13/h3-6,9H,1-2,7-8,10-12H2
InChIKeyZNGKETOKEOCUNK-UHFFFAOYSA-N
XLogP0.62
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 84597810) is 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccc3c(c2)COC3)c1=O.
What is the InChIKey of 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ZNGKETOKEOCUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-3-7-19-16(22)20(8-4-2)18(24)21(17(19)23)10-13-5-6-14-11-25-12-15(14)9-13/h3-6,9H,1-2,7-8,10-12H2.
What are the key properties of 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 341.37 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 84597810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).