(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C24H21ClN2O5 — CID 126077824

IUPAC(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C24H21ClN2O5/c1-4-7-16-11-15(13-20(31-3)21(16)32-10-5-2)12-19-22(28)26-24(30)27(23(19)29)18-9-6-8-17(25)14-18/h4-6,8-9,11-14H,1-2,7,10H2,3H3,(H,26,28,30)/b19-12+
InChIKeyRJMKZDVMOYWAMI-XDHOZWIPSA-N
MW452.89 g/mol
LogP4.31
Rot. Bonds8

About (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126077824) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126077824
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C24H21ClN2O5/c1-4-7-16-11-15(13-20(31-3)21(16)32-10-5-2)12-19-22(28)26-24(30)27(23(19)29)18-9-6-8-17(25)14-18/h4-6,8-9,11-14H,1-2,7,10H2,3H3,(H,26,28,30)/b19-12+
InChIKeyRJMKZDVMOYWAMI-XDHOZWIPSA-N
XLogP4.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.31
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': '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)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126072696
1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6787043
(5E)-1-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126081427
3-[5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3484582
(5E)-1-(3-chloro-2-methylphenyl)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126079036
(5E)-1-(3,4-dimethylphenyl)-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126079624
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2263778
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2880789
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126076550
(5E)-5-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126073971
2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid
CID 126076687
(5E)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126070336

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126077824) is (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC.
What is the InChIKey of (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is RJMKZDVMOYWAMI-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-4-7-16-11-15(13-20(31-3)21(16)32-10-5-2)12-19-22(28)26-24(30)27(23(19)29)18-9-6-8-17(25)14-18/h4-6,8-9,11-14H,1-2,7,10H2,3H3,(H,26,28,30)/b19-12+.
What are the key properties of (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 452.89 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126077824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).