5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C25H28N2O5 — CID 4031810

IUPAC5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cccc(OCCOc3ccc(C(C)(C)C)cc3)c2)C(=O)N(C)C1=O
InChIInChI=1S/C25H28N2O5/c1-25(2,3)18-9-11-19(12-10-18)31-13-14-32-20-8-6-7-17(15-20)16-21-22(28)26(4)24(30)27(5)23(21)29/h6-12,15-16H,13-14H2,1-5H3
InChIKeyODQPGSJYOATTKQ-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.88
Rot. Bonds6

About 5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 4031810) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID4031810
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cccc(OCCOc3ccc(C(C)(C)C)cc3)c2)C(=O)N(C)C1=O
InChIInChI=1S/C25H28N2O5/c1-25(2,3)18-9-11-19(12-10-18)31-13-14-32-20-8-6-7-17(15-20)16-21-22(28)26(4)24(30)27(5)23(21)29/h6-12,15-16H,13-14H2,1-5H3
InChIKeyODQPGSJYOATTKQ-UHFFFAOYSA-N
XLogP3.88
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 4031810) is 5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cccc(OCCOc3ccc(C(C)(C)C)cc3)c2)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ODQPGSJYOATTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-25(2,3)18-9-11-19(12-10-18)31-13-14-32-20-8-6-7-17(15-20)16-21-22(28)26(4)24(30)27(5)23(21)29/h6-12,15-16H,13-14H2,1-5H3.
What are the key properties of 5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 436.51 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4031810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).