5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C16H18N2O5 — CID 126414957

IUPAC5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC
InChIInChI=1S/C16H18N2O5/c1-3-4-7-23-12-6-5-10(9-13(12)22-2)8-11-14(19)17-16(21)18-15(11)20/h5-6,8-9H,3-4,7H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyYMUCDBYHYMUNIB-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.62
Rot. Bonds6

About 5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126414957) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126414957
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC
InChIInChI=1S/C16H18N2O5/c1-3-4-7-23-12-6-5-10(9-13(12)22-2)8-11-14(19)17-16(21)18-15(11)20/h5-6,8-9H,3-4,7H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyYMUCDBYHYMUNIB-UHFFFAOYSA-N
XLogP1.62
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
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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Related Compounds

5-[(3-ethoxy-4-hexoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3386633
5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 46498492
5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2880157
2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2864312
(4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one
CID 6197233
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(3-methoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3306583
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3930343
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5335957
5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 145432880
1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4667276
5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4906451
5-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2277748

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126414957) is 5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC.
What is the InChIKey of 5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YMUCDBYHYMUNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-3-4-7-23-12-6-5-10(9-13(12)22-2)8-11-14(19)17-16(21)18-15(11)20/h5-6,8-9H,3-4,7H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 318.33 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126414957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).