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

C18H11Cl3N2O5 — CID 6808690

IUPAC1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)C2=O)cc1Cl
InChIInChI=1S/C18H11Cl3N2O5/c1-28-14-3-2-9(7-11(14)19)23-17(26)10(16(25)22-18(23)27)4-8-5-12(20)15(24)13(21)6-8/h2-7,24H,1H3,(H,22,25,27)
InChIKeyNARYCXZZLHNNPX-UHFFFAOYSA-N
MW441.65 g/mol
LogP4.03
Rot. Bonds3

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

1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6808690) has the molecular formula C18H11Cl3N2O5 and a molecular weight of 441.65 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6808690
Molecular FormulaC18H11Cl3N2O5
Molecular Weight441.65 g/mol
Exact Mass439.97
IUPAC Name1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)C2=O)cc1Cl
InChIInChI=1S/C18H11Cl3N2O5/c1-28-14-3-2-9(7-11(14)19)23-17(26)10(16(25)22-18(23)27)4-8-5-12(20)15(24)13(21)6-8/h2-7,24H,1H3,(H,22,25,27)
InChIKeyNARYCXZZLHNNPX-UHFFFAOYSA-N
XLogP4.03
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.65
LogP ≤ 54.03
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6795853
1-(3-chloro-4-methylphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6809244
1-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3256358
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6708495
1-(4-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6737882
5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 6615675
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 5350564
(5E)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126052456
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
1-(3-chloro-4-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3724258
(5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044631
1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3721853

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6808690) is 1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is NARYCXZZLHNNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3N2O5/c1-28-14-3-2-9(7-11(14)19)23-17(26)10(16(25)22-18(23)27)4-8-5-12(20)15(24)13(21)6-8/h2-7,24H,1H3,(H,22,25,27).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 441.65 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6808690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).