5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C25H18Cl2N2O4 — CID 1007773

IUPAC5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H18Cl2N2O4/c1-15-2-8-19(9-3-15)29-24(31)21(23(30)28-25(29)32)12-16-4-10-20(11-5-16)33-14-17-6-7-18(26)13-22(17)27/h2-13H,14H2,1H3,(H,28,30,32)
InChIKeyCYMYPNYQIDXAOE-UHFFFAOYSA-N
MW481.34 g/mol
LogP5.55
Rot. Bonds5

About 5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1007773) has the molecular formula C25H18Cl2N2O4 and a molecular weight of 481.34 g/mol. Its IUPAC name is 5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1007773
Molecular FormulaC25H18Cl2N2O4
Molecular Weight481.34 g/mol
Exact Mass480.06
IUPAC Name5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H18Cl2N2O4/c1-15-2-8-19(9-3-15)29-24(31)21(23(30)28-25(29)32)12-16-4-10-20(11-5-16)33-14-17-6-7-18(26)13-22(17)27/h2-13H,14H2,1H3,(H,28,30,32)
InChIKeyCYMYPNYQIDXAOE-UHFFFAOYSA-N
XLogP5.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.34
LogP ≤ 55.55
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4290695
(5E)-1-(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363676
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5441940
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 2278759
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 56693797
(5Z)-1-(4-bromophenyl)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 92949479
(5E)-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601555
1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90905618
2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 1109572
(5E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2287015
(5E)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601763
4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1368300

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 1007773) is 5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)cc1.
What is the InChIKey of 5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is CYMYPNYQIDXAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4/c1-15-2-8-19(9-3-15)29-24(31)21(23(30)28-25(29)32)12-16-4-10-20(11-5-16)33-14-17-6-7-18(26)13-22(17)27/h2-13H,14H2,1H3,(H,28,30,32).
What are the key properties of 5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 481.34 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1007773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).