(5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C20H13Cl3N2O4 — CID 126050715

IUPAC(5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Cl
InChIInChI=1S/C20H13Cl3N2O4/c1-2-7-29-17-14(22)9-11(10-15(17)23)8-12-18(26)24-20(28)25(19(12)27)16-6-4-3-5-13(16)21/h2-6,8-10H,1,7H2,(H,24,26,28)/b12-8+
InChIKeyBPSVAZGCCCPHIF-XYOKQWHBSA-N
MW451.69 g/mol
LogP4.88
Rot. Bonds5

About (5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126050715) has the molecular formula C20H13Cl3N2O4 and a molecular weight of 451.69 g/mol. Its IUPAC name is (5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126050715
Molecular FormulaC20H13Cl3N2O4
Molecular Weight451.69 g/mol
Exact Mass449.99
IUPAC Name(5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Cl
InChIInChI=1S/C20H13Cl3N2O4/c1-2-7-29-17-14(22)9-11(10-15(17)23)8-12-18(26)24-20(28)25(19(12)27)16-6-4-3-5-13(16)21/h2-6,8-10H,1,7H2,(H,24,26,28)/b12-8+
InChIKeyBPSVAZGCCCPHIF-XYOKQWHBSA-N
XLogP4.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.69
LogP ≤ 54.88
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': 'isolated_alkene', '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-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126066804
(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126060353
(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126048410
[2,6-dichloro-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126078113
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126051833
4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3257386
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126050351
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055986
(5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1344634
(5E)-1-(2-chlorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126075861
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1305030
(5Z)-1-(2-fluorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2292141

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126050715) is (5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Cl.
What is the InChIKey of (5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BPSVAZGCCCPHIF-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H13Cl3N2O4/c1-2-7-29-17-14(22)9-11(10-15(17)23)8-12-18(26)24-20(28)25(19(12)27)16-6-4-3-5-13(16)21/h2-6,8-10H,1,7H2,(H,24,26,28)/b12-8+.
What are the key properties of (5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 451.69 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126050715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).