5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

C25H19FN2O6 — CID 2900225

IUPAC5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCc1ccccc1F
InChIInChI=1S/C25H19FN2O6/c1-33-22-13-15(6-11-21(22)34-14-16-4-2-3-5-20(16)26)12-19-23(30)27-25(32)28(24(19)31)17-7-9-18(29)10-8-17/h2-13,29H,14H2,1H3,(H,27,30,32)
InChIKeyJDMIZZIWTVDODS-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.79
Rot. Bonds6

About 5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2900225) has the molecular formula C25H19FN2O6 and a molecular weight of 462.43 g/mol. Its IUPAC name is 5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2900225
Molecular FormulaC25H19FN2O6
Molecular Weight462.43 g/mol
Exact Mass462.12
IUPAC Name5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCc1ccccc1F
InChIInChI=1S/C25H19FN2O6/c1-33-22-13-15(6-11-21(22)34-14-16-4-2-3-5-20(16)26)12-19-23(30)27-25(32)28(24(19)31)17-7-9-18(29)10-8-17/h2-13,29H,14H2,1H3,(H,27,30,32)
InChIKeyJDMIZZIWTVDODS-UHFFFAOYSA-N
XLogP3.79
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(5E)-1-(4-fluorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1359636
(5E)-1-(2-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341958
5-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2900870
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1359490
(5E)-1-(4-bromophenyl)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6277007
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 4122608
(5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 121238131
5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1360111
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1251615
methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1359908
5-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 50872543
N-(2-chlorophenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126278313

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (CID 2900225) is 5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCc1ccccc1F.
What is the InChIKey of 5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JDMIZZIWTVDODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O6/c1-33-22-13-15(6-11-21(22)34-14-16-4-2-3-5-20(16)26)12-19-23(30)27-25(32)28(24(19)31)17-7-9-18(29)10-8-17/h2-13,29H,14H2,1H3,(H,27,30,32).
What are the key properties of 5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 462.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2900225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).