1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C23H17Cl2N3O4 — CID 3721853

IUPAC1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3)C2=O)cc1Cl
InChIInChI=1S/C23H17Cl2N3O4/c1-32-20-9-8-17(12-19(20)25)28-22(30)18(21(29)26-23(28)31)11-16-3-2-10-27(16)13-14-4-6-15(24)7-5-14/h2-12H,13H2,1H3,(H,26,29,31)
InChIKeyMRQYBNCCGNADLD-UHFFFAOYSA-N
MW470.31 g/mol
LogP4.52
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3721853) has the molecular formula C23H17Cl2N3O4 and a molecular weight of 470.31 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3721853
Molecular FormulaC23H17Cl2N3O4
Molecular Weight470.31 g/mol
Exact Mass469.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3)C2=O)cc1Cl
InChIInChI=1S/C23H17Cl2N3O4/c1-32-20-9-8-17(12-19(20)25)28-22(30)18(21(29)26-23(28)31)11-16-3-2-10-27(16)13-14-4-6-15(24)7-5-14/h2-12H,13H2,1H3,(H,26,29,31)
InChIKeyMRQYBNCCGNADLD-UHFFFAOYSA-N
XLogP4.52
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 54.52
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-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1395400
(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
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-methoxyphenyl)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3724258
1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6808690
1-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6795853
1-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3256358
1-(4-chlorophenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1419974
(5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6082178
5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 5122501
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2281760
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3721853) is 1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is MRQYBNCCGNADLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O4/c1-32-20-9-8-17(12-19(20)25)28-22(30)18(21(29)26-23(28)31)11-16-3-2-10-27(16)13-14-4-6-15(24)7-5-14/h2-12H,13H2,1H3,(H,26,29,31).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 470.31 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3721853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).