1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione

C28H25N3O6 — CID 22448310

IUPAC1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione
SMILESCCN(CC)c1ccc2c(C)c(-c3ccc(N4C(=O)C=CC4=O)cc3)c(=O)oc2c1.O=C1C=CC(=O)N1
InChIInChI=1S/C24H22N2O4.C4H3NO2/c1-4-25(5-2)18-10-11-19-15(3)23(24(29)30-20(19)14-18)16-6-8-17(9-7-16)26-21(27)12-13-22(26)28;6-3-1-2-4(7)5-3/h6-14H,4-5H2,1-3H3;1-2H,(H,5,6,7)
InChIKeyBSUNGNIWVZWGEP-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.24
Rot. Bonds5

About 1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione

1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione (PubChem CID 22448310) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is 1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione
PubChem CID22448310
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC Name1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione
SMILESCCN(CC)c1ccc2c(C)c(-c3ccc(N4C(=O)C=CC4=O)cc3)c(=O)oc2c1.O=C1C=CC(=O)N1
InChIInChI=1S/C24H22N2O4.C4H3NO2/c1-4-25(5-2)18-10-11-19-15(3)23(24(29)30-20(19)14-18)16-6-8-17(9-7-16)26-21(27)12-13-22(26)28;6-3-1-2-4(7)5-3/h6-14H,4-5H2,1-3H3;1-2H,(H,5,6,7)
InChIKeyBSUNGNIWVZWGEP-UHFFFAOYSA-N
XLogP3.24
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione?
The IUPAC name of 1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione (CID 22448310) is 1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione is CCN(CC)c1ccc2c(C)c(-c3ccc(N4C(=O)C=CC4=O)cc3)c(=O)oc2c1.O=C1C=CC(=O)N1.
What is the InChIKey of 1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione?
The InChIKey is BSUNGNIWVZWGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4.C4H3NO2/c1-4-25(5-2)18-10-11-19-15(3)23(24(29)30-20(19)14-18)16-6-8-17(9-7-16)26-21(27)12-13-22(26)28;6-3-1-2-4(7)5-3/h6-14H,4-5H2,1-3H3;1-2H,(H,5,6,7).
What are the key properties of 1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione?
1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione has a molecular weight of 499.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione is sourced from PubChem (CID 22448310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).