1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione

C23H22N2O4 — CID 165068019

IUPAC1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione
SMILESCc1ccc(N2C(=O)CN(C3CCc4cc(/C=C/C(=O)CO)ccc43)C2=O)cc1
InChIInChI=1S/C23H22N2O4/c1-15-2-7-18(8-3-15)25-22(28)13-24(23(25)29)21-11-6-17-12-16(5-10-20(17)21)4-9-19(27)14-26/h2-5,7-10,12,21,26H,6,11,13-14H2,1H3/b9-4+
InChIKeySHCNIQHJAGQLRD-RUDMXATFSA-N
MW390.44 g/mol
LogP3.03
Rot. Bonds5

About 1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione

1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione (PubChem CID 165068019) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione
PubChem CID165068019
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione
SMILESCc1ccc(N2C(=O)CN(C3CCc4cc(/C=C/C(=O)CO)ccc43)C2=O)cc1
InChIInChI=1S/C23H22N2O4/c1-15-2-7-18(8-3-15)25-22(28)13-24(23(25)29)21-11-6-17-12-16(5-10-20(17)21)4-9-19(27)14-26/h2-5,7-10,12,21,26H,6,11,13-14H2,1H3/b9-4+
InChIKeySHCNIQHJAGQLRD-RUDMXATFSA-N
XLogP3.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione?
The IUPAC name of 1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione (CID 165068019) is 1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione?
The canonical SMILES for 1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione is Cc1ccc(N2C(=O)CN(C3CCc4cc(/C=C/C(=O)CO)ccc43)C2=O)cc1.
What is the InChIKey of 1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione?
The InChIKey is SHCNIQHJAGQLRD-RUDMXATFSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-15-2-7-18(8-3-15)25-22(28)13-24(23(25)29)21-11-6-17-12-16(5-10-20(17)21)4-9-19(27)14-26/h2-5,7-10,12,21,26H,6,11,13-14H2,1H3/b9-4+.
What are the key properties of 1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione?
1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione has a molecular weight of 390.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-methylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 165068019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).