1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C25H18Cl2N2O4 — CID 3563074

IUPAC1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(C=C2C(=O)N(c3ccc(Cl)cc3)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H18Cl2N2O4/c1-2-33-21-13-3-16(4-14-21)15-22-23(30)28(19-9-5-17(26)6-10-19)25(32)29(24(22)31)20-11-7-18(27)8-12-20/h3-15H,2H2,1H3
InChIKeyMPWIWXTWUYPSLA-UHFFFAOYSA-N
MW481.34 g/mol
LogP5.98
Rot. Bonds5

About 1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3563074) has the molecular formula C25H18Cl2N2O4 and a molecular weight of 481.34 g/mol. Its IUPAC name is 1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3563074
Molecular FormulaC25H18Cl2N2O4
Molecular Weight481.34 g/mol
Exact Mass480.06
IUPAC Name1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(C=C2C(=O)N(c3ccc(Cl)cc3)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H18Cl2N2O4/c1-2-33-21-13-3-16(4-14-21)15-22-23(30)28(19-9-5-17(26)6-10-19)25(32)29(24(22)31)20-11-7-18(27)8-12-20/h3-15H,2H2,1H3
InChIKeyMPWIWXTWUYPSLA-UHFFFAOYSA-N
XLogP5.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.34
LogP ≤ 55.98
H-Bond Donors ≤ 50
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

(5E)-1-(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363676
ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3800522
5-[(4-ethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 1359018
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261589
5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4274778
(5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287503
1-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4290695
5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126192956
(5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126234611
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
propan-2-yl 2-[4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 126193061
(4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione
CID 7912485

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3563074) is 1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccc(C=C2C(=O)N(c3ccc(Cl)cc3)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is MPWIWXTWUYPSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4/c1-2-33-21-13-3-16(4-14-21)15-22-23(30)28(19-9-5-17(26)6-10-19)25(32)29(24(22)31)20-11-7-18(27)8-12-20/h3-15H,2H2,1H3.
What are the key properties of 1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 481.34 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3563074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).