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

C25H19FN2O5 — CID 1360111

IUPAC5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccccc4F)c3)C2=O)cc1
InChIInChI=1S/C25H19FN2O5/c1-32-19-11-9-18(10-12-19)28-24(30)21(23(29)27-25(28)31)14-16-5-4-7-20(13-16)33-15-17-6-2-3-8-22(17)26/h2-14H,15H2,1H3,(H,27,29,31)
InChIKeyIPHNRQGIGSLTBJ-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.08
Rot. Bonds6

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

5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1360111) has the molecular formula C25H19FN2O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1360111
Molecular FormulaC25H19FN2O5
Molecular Weight446.43 g/mol
Exact Mass446.13
IUPAC Name5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccccc4F)c3)C2=O)cc1
InChIInChI=1S/C25H19FN2O5/c1-32-19-11-9-18(10-12-19)28-24(30)21(23(29)27-25(28)31)14-16-5-4-7-20(13-16)33-15-17-6-2-3-8-22(17)26/h2-14H,15H2,1H3,(H,27,29,31)
InChIKeyIPHNRQGIGSLTBJ-UHFFFAOYSA-N
XLogP4.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
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

(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126048072
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
(5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1337883
(5E)-1-(4-fluorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1359636
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2900225
4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126073943
(5Z)-5-[(3-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 873247
(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2268075
N-(4-methoxyphenyl)-2-[3-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126389633
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 4122608
(5Z)-1-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2248319
(5E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2287015

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 1360111) is 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccccc4F)c3)C2=O)cc1.
What is the InChIKey of 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is IPHNRQGIGSLTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O5/c1-32-19-11-9-18(10-12-19)28-24(30)21(23(29)27-25(28)31)14-16-5-4-7-20(13-16)33-15-17-6-2-3-8-22(17)26/h2-14H,15H2,1H3,(H,27,29,31).
What are the key properties of 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 446.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1360111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).