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

C24H16ClFN2O5 — CID 1343089

IUPAC(5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1cccc(F)c1
InChIInChI=1S/C24H16ClFN2O5/c25-16-4-9-21(33-13-14-2-1-3-17(26)10-14)15(11-16)12-20-22(30)27-24(32)28(23(20)31)18-5-7-19(29)8-6-18/h1-12,29H,13H2,(H,27,30,32)/b20-12+
InChIKeyKAHHZCFDFHUWPD-UDWIEESQSA-N
MW466.85 g/mol
LogP4.43
Rot. Bonds5

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

(5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1343089) has the molecular formula C24H16ClFN2O5 and a molecular weight of 466.85 g/mol. Its IUPAC name is (5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1343089
Molecular FormulaC24H16ClFN2O5
Molecular Weight466.85 g/mol
Exact Mass466.07
IUPAC Name(5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1cccc(F)c1
InChIInChI=1S/C24H16ClFN2O5/c25-16-4-9-21(33-13-14-2-1-3-17(26)10-14)15(11-16)12-20-22(30)27-24(32)28(23(20)31)18-5-7-19(29)8-6-18/h1-12,29H,13H2,(H,27,30,32)/b20-12+
InChIKeyKAHHZCFDFHUWPD-UDWIEESQSA-N
XLogP4.43
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.43
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2900870
(5E)-1-(4-chlorophenyl)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126060837
5-[[2-[(3-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2900460
(5E)-5-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96885241
(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532674
(5E)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126050854
4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126072562
3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 2292603
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2300671
(5E)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126065639
2-[4-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126382880
(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126065549

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (CID 1343089) is (5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1cccc(F)c1.
What is the InChIKey of (5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KAHHZCFDFHUWPD-UDWIEESQSA-N. The full InChI is InChI=1S/C24H16ClFN2O5/c25-16-4-9-21(33-13-14-2-1-3-17(26)10-14)15(11-16)12-20-22(30)27-24(32)28(23(20)31)18-5-7-19(29)8-6-18/h1-12,29H,13H2,(H,27,30,32)/b20-12+.
What are the key properties of (5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 466.85 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1343089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).