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

C22H19FN2O5 — CID 6820045

IUPAC5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OCC)c1O
InChIInChI=1S/C22H19FN2O5/c1-3-7-14-10-13(12-18(19(14)26)30-4-2)11-15-20(27)24-22(29)25(21(15)28)17-9-6-5-8-16(17)23/h3,5-6,8-12,26H,1,4,7H2,2H3,(H,24,27,29)
InChIKeyKKHPICHMMPQAPK-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.32
Rot. Bonds6

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

5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6820045) has the molecular formula C22H19FN2O5 and a molecular weight of 410.40 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID6820045
Molecular FormulaC22H19FN2O5
Molecular Weight410.40 g/mol
Exact Mass410.13
IUPAC Name5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OCC)c1O
InChIInChI=1S/C22H19FN2O5/c1-3-7-14-10-13(12-18(19(14)26)30-4-2)11-15-20(27)24-22(29)25(21(15)28)17-9-6-5-8-16(17)23/h3,5-6,8-12,26H,1,4,7H2,2H3,(H,24,27,29)
InChIKeyKKHPICHMMPQAPK-UHFFFAOYSA-N
XLogP3.32
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
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-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5350532
(5Z)-1-(2,5-diethoxyphenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5452913
1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6787043
(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126238634
methyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126080875
1-(4-bromo-2-methylphenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6836037
(5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442780
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377499
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1336989
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532978
(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126077170
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126081555

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 6820045) is 5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OCC)c1O.
What is the InChIKey of 5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KKHPICHMMPQAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5/c1-3-7-14-10-13(12-18(19(14)26)30-4-2)11-15-20(27)24-22(29)25(21(15)28)17-9-6-5-8-16(17)23/h3,5-6,8-12,26H,1,4,7H2,2H3,(H,24,27,29).
What are the key properties of 5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 410.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6820045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).