5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C25H25ClN2O6 — CID 3428100

IUPAC5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1ccc(C=C2C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1Cl
InChIInChI=1S/C25H25ClN2O6/c1-4-10-33-20-8-6-16(13-19(20)26)12-18-23(29)27-25(31)28(24(18)30)15-17-7-9-21(34-11-5-2)22(14-17)32-3/h4,6-9,12-14H,1,5,10-11,15H2,2-3H3,(H,27,29,31)
InChIKeyRRGGTOIMLLQVAU-UHFFFAOYSA-N
MW484.94 g/mol
LogP4.36
Rot. Bonds10

About 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 3428100) has the molecular formula C25H25ClN2O6 and a molecular weight of 484.94 g/mol. Its IUPAC name is 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID3428100
Molecular FormulaC25H25ClN2O6
Molecular Weight484.94 g/mol
Exact Mass484.14
IUPAC Name5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1ccc(C=C2C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1Cl
InChIInChI=1S/C25H25ClN2O6/c1-4-10-33-20-8-6-16(13-19(20)26)12-18-23(29)27-25(31)28(24(18)30)15-17-7-9-21(34-11-5-2)22(14-17)32-3/h4,6-9,12-14H,1,5,10-11,15H2,2-3H3,(H,27,29,31)
InChIKeyRRGGTOIMLLQVAU-UHFFFAOYSA-N
XLogP4.36
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126137339
(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126144872
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126150332
5-[(3,4-diethoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 4604591
(5E)-5-[(4-ethoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126133901
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126133500
(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126141078
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126139659
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126201670
4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126199989
(5E)-5-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126155546
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 2865683

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 3428100) is 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is C=CCOc1ccc(C=C2C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is RRGGTOIMLLQVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6/c1-4-10-33-20-8-6-16(13-19(20)26)12-18-23(29)27-25(31)28(24(18)30)15-17-7-9-21(34-11-5-2)22(14-17)32-3/h4,6-9,12-14H,1,5,10-11,15H2,2-3H3,(H,27,29,31).
What are the key properties of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 484.94 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3428100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).