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

C20H16Cl2N2O5 — CID 2939299

IUPAC1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(OC)c1C
InChIInChI=1S/C20H16Cl2N2O5/c1-10-15(28-2)8-7-11(17(10)29-3)9-12-18(25)23-20(27)24(19(12)26)14-6-4-5-13(21)16(14)22/h4-9H,1-3H3,(H,23,25,27)
InChIKeyCDQCRRYTRSDHJC-UHFFFAOYSA-N
MW435.26 g/mol
LogP3.99
Rot. Bonds4

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

1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2939299) has the molecular formula C20H16Cl2N2O5 and a molecular weight of 435.26 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2939299
Molecular FormulaC20H16Cl2N2O5
Molecular Weight435.26 g/mol
Exact Mass434.04
IUPAC Name1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(OC)c1C
InChIInChI=1S/C20H16Cl2N2O5/c1-10-15(28-2)8-7-11(17(10)29-3)9-12-18(25)23-20(27)24(19(12)26)14-6-4-5-13(21)16(14)22/h4-9H,1-3H3,(H,23,25,27)
InChIKeyCDQCRRYTRSDHJC-UHFFFAOYSA-N
XLogP3.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
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

(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126256010
(5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126100984
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126247656
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126104621
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126100605
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126070569
(5E)-1-(2-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 1417935
(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2201859
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1305030
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126114968
(5Z)-1-(2,3-dichlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1305062
(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126095219

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2939299) is 1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(OC)c1C.
What is the InChIKey of 1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CDQCRRYTRSDHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O5/c1-10-15(28-2)8-7-11(17(10)29-3)9-12-18(25)23-20(27)24(19(12)26)14-6-4-5-13(21)16(14)22/h4-9H,1-3H3,(H,23,25,27).
What are the key properties of 1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 435.26 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2939299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).