1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C20H19N3O5 — CID 18290113

IUPAC1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(Cc2cc(=O)oc3cc(C)ccc23)c1=O
InChIInChI=1S/C20H19N3O5/c1-4-8-21-18(25)22(9-5-2)20(27)23(19(21)26)12-14-11-17(24)28-16-10-13(3)6-7-15(14)16/h4-7,10-11H,1-2,8-9,12H2,3H3
InChIKeyFBMVRELLAQOTNE-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.01
Rot. Bonds6

About 1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 18290113) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID18290113
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(Cc2cc(=O)oc3cc(C)ccc23)c1=O
InChIInChI=1S/C20H19N3O5/c1-4-8-21-18(25)22(9-5-2)20(27)23(19(21)26)12-14-11-17(24)28-16-10-13(3)6-7-15(14)16/h4-7,10-11H,1-2,8-9,12H2,3H3
InChIKeyFBMVRELLAQOTNE-UHFFFAOYSA-N
XLogP1.01
TPSA96.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 18290113) is 1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cc(=O)oc3cc(C)ccc23)c1=O.
What is the InChIKey of 1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is FBMVRELLAQOTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-4-8-21-18(25)22(9-5-2)20(27)23(19(21)26)12-14-11-17(24)28-16-10-13(3)6-7-15(14)16/h4-7,10-11H,1-2,8-9,12H2,3H3.
What are the key properties of 1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 381.39 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methyl-2-oxochromen-4-yl)methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 18290113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).