(5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione

C21H20N2O3 — CID 143517968

IUPAC(5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)/C(=C\C=C\c3ccccc3)C2O)c1
InChIInChI=1S/C21H20N2O3/c1-14-11-15(2)13-17(12-14)23-20(25)18(19(24)22-21(23)26)10-6-9-16-7-4-3-5-8-16/h3-13,20,25H,1-2H3,(H,22,24,26)/b9-6+,18-10+
InChIKeyNMKIQAZBDLABEC-XICJKMHVSA-N
MW348.40 g/mol
LogP3.32
Rot. Bonds3

About (5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione

(5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione (PubChem CID 143517968) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione
PubChem CID143517968
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione
SMILESCc1cc(C)cc(N2C(=O)NC(=O)/C(=C\C=C\c3ccccc3)C2O)c1
InChIInChI=1S/C21H20N2O3/c1-14-11-15(2)13-17(12-14)23-20(25)18(19(24)22-21(23)26)10-6-9-16-7-4-3-5-8-16/h3-13,20,25H,1-2H3,(H,22,24,26)/b9-6+,18-10+
InChIKeyNMKIQAZBDLABEC-XICJKMHVSA-N
XLogP3.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione?
The IUPAC name of (5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione (CID 143517968) is (5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione.
What is the SMILES notation for (5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione?
The canonical SMILES for (5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione is Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\C=C\c3ccccc3)C2O)c1.
What is the InChIKey of (5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione?
The InChIKey is NMKIQAZBDLABEC-XICJKMHVSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-11-15(2)13-17(12-14)23-20(25)18(19(24)22-21(23)26)10-6-9-16-7-4-3-5-8-16/h3-13,20,25H,1-2H3,(H,22,24,26)/b9-6+,18-10+.
What are the key properties of (5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione?
(5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione has a molecular weight of 348.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(3,5-dimethylphenyl)-6-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 143517968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).