5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C25H26N2O5 — CID 3411673

IUPAC5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OCC)c1OCc1ccccc1
InChIInChI=1S/C25H26N2O5/c1-5-10-19-13-18(14-20-23(28)26(3)25(30)27(4)24(20)29)15-21(31-6-2)22(19)32-16-17-11-8-7-9-12-17/h5,7-9,11-15H,1,6,10,16H2,2-4H3
InChIKeyXHRYWRSQXSVGQD-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.83
Rot. Bonds8

About 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 3411673) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID3411673
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OCC)c1OCc1ccccc1
InChIInChI=1S/C25H26N2O5/c1-5-10-19-13-18(14-20-23(28)26(3)25(30)27(4)24(20)29)15-21(31-6-2)22(19)32-16-17-11-8-7-9-12-17/h5,7-9,11-15H,1,6,10,16H2,2-4H3
InChIKeyXHRYWRSQXSVGQD-UHFFFAOYSA-N
XLogP3.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
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

5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126073284
5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126073393
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377499
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126078309
5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126072002
5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533235
4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5199581
5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344171
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126081555
(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232247
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126226915
methyl 2-[4-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 3931279

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 3411673) is 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is C=CCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OCC)c1OCc1ccccc1.
What is the InChIKey of 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is XHRYWRSQXSVGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-5-10-19-13-18(14-20-23(28)26(3)25(30)27(4)24(20)29)15-21(31-6-2)22(19)32-16-17-11-8-7-9-12-17/h5,7-9,11-15H,1,6,10,16H2,2-4H3.
What are the key properties of 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 434.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3411673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).