9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione

C21H18BrNO4 — CID 4682103

IUPAC9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
SMILESCCC1C(=O)N(c2ccc(C)cc2)C(=O)C2C(=O)Oc3ccc(Br)cc3C12
InChIInChI=1S/C21H18BrNO4/c1-3-14-17-15-10-12(22)6-9-16(15)27-21(26)18(17)20(25)23(19(14)24)13-7-4-11(2)5-8-13/h4-10,14,17-18H,3H2,1-2H3
InChIKeyJYGFBQOMAKQUPL-UHFFFAOYSA-N
MW428.28 g/mol
LogP3.98
Rot. Bonds2

About 9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione

9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione (PubChem CID 4682103) has the molecular formula C21H18BrNO4 and a molecular weight of 428.28 g/mol. Its IUPAC name is 9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione.

Molecular Properties

Compound Name9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
PubChem CID4682103
Molecular FormulaC21H18BrNO4
Molecular Weight428.28 g/mol
Exact Mass427.04
IUPAC Name9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
SMILESCCC1C(=O)N(c2ccc(C)cc2)C(=O)C2C(=O)Oc3ccc(Br)cc3C12
InChIInChI=1S/C21H18BrNO4/c1-3-14-17-15-10-12(22)6-9-16(15)27-21(26)18(17)20(25)23(19(14)24)13-7-4-11(2)5-8-13/h4-10,14,17-18H,3H2,1-2H3
InChIKeyJYGFBQOMAKQUPL-UHFFFAOYSA-N
XLogP3.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione?
The IUPAC name of 9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione (CID 4682103) is 9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione.
What is the SMILES notation for 9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione?
The canonical SMILES for 9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione is CCC1C(=O)N(c2ccc(C)cc2)C(=O)C2C(=O)Oc3ccc(Br)cc3C12.
What is the InChIKey of 9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione?
The InChIKey is JYGFBQOMAKQUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4/c1-3-14-17-15-10-12(22)6-9-16(15)27-21(26)18(17)20(25)23(19(14)24)13-7-4-11(2)5-8-13/h4-10,14,17-18H,3H2,1-2H3.
What are the key properties of 9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione?
9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione has a molecular weight of 428.28 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione is sourced from PubChem (CID 4682103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).