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

C25H18Cl2N2O4 — CID 1319353

IUPAC1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccc(Cl)cc4)c3)C2=O)cc1Cl
InChIInChI=1S/C25H18Cl2N2O4/c1-15-5-10-19(13-22(15)27)29-24(31)21(23(30)28-25(29)32)12-17-3-2-4-20(11-17)33-14-16-6-8-18(26)9-7-16/h2-13H,14H2,1H3,(H,28,30,32)
InChIKeyXKCRFFQNBGLXFA-UHFFFAOYSA-N
MW481.34 g/mol
LogP5.55
Rot. Bonds5

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

1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1319353) has the molecular formula C25H18Cl2N2O4 and a molecular weight of 481.34 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1319353
Molecular FormulaC25H18Cl2N2O4
Molecular Weight481.34 g/mol
Exact Mass480.06
IUPAC Name1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccc(Cl)cc4)c3)C2=O)cc1Cl
InChIInChI=1S/C25H18Cl2N2O4/c1-15-5-10-19(13-22(15)27)29-24(31)21(23(30)28-25(29)32)12-17-3-2-4-20(11-17)33-14-16-6-8-18(26)9-7-16/h2-13H,14H2,1H3,(H,28,30,32)
InChIKeyXKCRFFQNBGLXFA-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

2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126276176
1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3914508
1-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4290695
2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126265917
(5E)-1-(3-chlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2288937
2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126385613
2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126273980
4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126073943
(5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1337883
N-(4-chlorophenyl)-2-[3-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126232676
methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 4539310
1-(3-chloro-4-methylphenyl)-5-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3765339

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1319353) is 1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccc(Cl)cc4)c3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XKCRFFQNBGLXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4/c1-15-5-10-19(13-22(15)27)29-24(31)21(23(30)28-25(29)32)12-17-3-2-4-20(11-17)33-14-16-6-8-18(26)9-7-16/h2-13H,14H2,1H3,(H,28,30,32).
What are the key properties of 1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-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 1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1319353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).