5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

C23H16Cl2FN3O4 — CID 5122501

IUPAC5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1CCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C23H16Cl2FN3O4/c24-14-3-8-19(25)20(12-14)33-11-10-28-9-1-2-17(28)13-18-21(30)27-23(32)29(22(18)31)16-6-4-15(26)5-7-16/h1-9,12-13H,10-11H2,(H,27,30,32)
InChIKeyJRPDTQVWFFUDKZ-UHFFFAOYSA-N
MW488.30 g/mol
LogP4.68
Rot. Bonds6

About 5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5122501) has the molecular formula C23H16Cl2FN3O4 and a molecular weight of 488.30 g/mol. Its IUPAC name is 5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID5122501
Molecular FormulaC23H16Cl2FN3O4
Molecular Weight488.30 g/mol
Exact Mass487.05
IUPAC Name5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1CCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C23H16Cl2FN3O4/c24-14-3-8-19(25)20(12-14)33-11-10-28-9-1-2-17(28)13-18-21(30)27-23(32)29(22(18)31)16-6-4-15(26)5-7-16/h1-9,12-13H,10-11H2,(H,27,30,32)
InChIKeyJRPDTQVWFFUDKZ-UHFFFAOYSA-N
XLogP4.68
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.30
LogP ≤ 54.68
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

1-(3-chloro-4-methylphenyl)-5-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3765339
1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1395400
(5Z)-1-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 916256
1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3721853
(5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 40941049
(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532674
(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2281301
(5E)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126065639
(5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1343089
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-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532499
5-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2900870

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 5122501) is 5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1CCOc1cc(Cl)ccc1Cl.
What is the InChIKey of 5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JRPDTQVWFFUDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FN3O4/c24-14-3-8-19(25)20(12-14)33-11-10-28-9-1-2-17(28)13-18-21(30)27-23(32)29(22(18)31)16-6-4-15(26)5-7-16/h1-9,12-13H,10-11H2,(H,27,30,32).
What are the key properties of 5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 488.30 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5122501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).