1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C25H19ClN2O5 — CID 3914508

IUPAC1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C25H19ClN2O5/c26-18-9-11-19(12-10-18)28-24(30)22(23(29)27-25(28)31)16-17-5-4-8-21(15-17)33-14-13-32-20-6-2-1-3-7-20/h1-12,15-16H,13-14H2,(H,27,29,31)
InChIKeyQWGUAGXAUUGMCK-UHFFFAOYSA-N
MW462.89 g/mol
LogP4.46
Rot. Bonds7

About 1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3914508) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3914508
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Name1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C25H19ClN2O5/c26-18-9-11-19(12-10-18)28-24(30)22(23(29)27-25(28)31)16-17-5-4-8-21(15-17)33-14-13-32-20-6-2-1-3-7-20/h1-12,15-16H,13-14H2,(H,27,29,31)
InChIKeyQWGUAGXAUUGMCK-UHFFFAOYSA-N
XLogP4.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.46
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': 'Aliphatic_long_chain', '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-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 6165483
5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4617801
1-(4-chlorophenyl)-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3964386
5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 5110088
1-(4-chlorophenyl)-5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3479392
1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90687658
1-(4-bromophenyl)-5-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3969880
5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4274778
N-(4-chlorophenyl)-2-[3-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126232676
1-(4-chlorophenyl)-5-[(3-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90696252
[3-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126071731
(5E)-1-(3-chlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2288937

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3914508) is 1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QWGUAGXAUUGMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c26-18-9-11-19(12-10-18)28-24(30)22(23(29)27-25(28)31)16-17-5-4-8-21(15-17)33-14-13-32-20-6-2-1-3-7-20/h1-12,15-16H,13-14H2,(H,27,29,31).
What are the key properties of 1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 462.89 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3914508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).