(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

C28H24Cl2N2O5 — CID 56693797

IUPAC(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H24Cl2N2O5/c1-4-36-25-13-18(5-8-24(25)37-15-19-6-7-20(29)14-23(19)30)12-22-26(33)31-28(35)32(27(22)34)21-10-16(2)9-17(3)11-21/h5-14H,4,15H2,1-3H3,(H,31,33,35)/b22-12-
InChIKeyOVEUAFSCDWEKKF-UUYOSTAYSA-N
MW539.42 g/mol
LogP6.25
Rot. Bonds7

About (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 56693797) has the molecular formula C28H24Cl2N2O5 and a molecular weight of 539.42 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID56693797
Molecular FormulaC28H24Cl2N2O5
Molecular Weight539.42 g/mol
Exact Mass538.11
IUPAC Name(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H24Cl2N2O5/c1-4-36-25-13-18(5-8-24(25)37-15-19-6-7-20(29)14-23(19)30)12-22-26(33)31-28(35)32(27(22)34)21-10-16(2)9-17(3)11-21/h5-14H,4,15H2,1-3H3,(H,31,33,35)/b22-12-
InChIKeyOVEUAFSCDWEKKF-UUYOSTAYSA-N
XLogP6.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.42
LogP ≤ 56.25
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

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5441940
(5E)-1-(4-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6149520
(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 17379340
2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 1369042
(5Z)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2267219
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 124601192
5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1007773
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377701
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126075107
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1372867
2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 6250923
ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 2884910

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 56693797) is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OVEUAFSCDWEKKF-UUYOSTAYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O5/c1-4-36-25-13-18(5-8-24(25)37-15-19-6-7-20(29)14-23(19)30)12-22-26(33)31-28(35)32(27(22)34)21-10-16(2)9-17(3)11-21/h5-14H,4,15H2,1-3H3,(H,31,33,35)/b22-12-.
What are the key properties of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 539.42 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 56693797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).