(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione

C25H21N3O3 — CID 59072178

IUPAC(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(/C=C/C=C2/C(=O)NC(=O)N(c3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C25H21N3O3/c1-27(2)19-15-13-17(14-16-19)7-5-11-21-23(29)26-25(31)28(24(21)30)22-12-6-9-18-8-3-4-10-20(18)22/h3-16H,1-2H3,(H,26,29,31)/b7-5+,21-11-
InChIKeyPEFKOSXAFSWFRF-CRPDUPBSSA-N
MW411.46 g/mol
LogP4.13
Rot. Bonds4

About (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione

(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione (PubChem CID 59072178) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
PubChem CID59072178
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(/C=C/C=C2/C(=O)NC(=O)N(c3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C25H21N3O3/c1-27(2)19-15-13-17(14-16-19)7-5-11-21-23(29)26-25(31)28(24(21)30)22-12-6-9-18-8-3-4-10-20(18)22/h3-16H,1-2H3,(H,26,29,31)/b7-5+,21-11-
InChIKeyPEFKOSXAFSWFRF-CRPDUPBSSA-N
XLogP4.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione (CID 59072178) is (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione is CN(C)c1ccc(/C=C/C=C2/C(=O)NC(=O)N(c3cccc4ccccc34)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is PEFKOSXAFSWFRF-CRPDUPBSSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-27(2)19-15-13-17(14-16-19)7-5-11-21-23(29)26-25(31)28(24(21)30)22-12-6-9-18-8-3-4-10-20(18)22/h3-16H,1-2H3,(H,26,29,31)/b7-5+,21-11-.
What are the key properties of (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 411.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 59072178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).