(5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C23H17Cl2N3O4 — CID 50858083

IUPAC(5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-n2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4Cl)C3=O)cc2C)cc1
InChIInChI=1S/C23H17Cl2N3O4/c1-13-9-14(12-27(13)16-4-6-17(32-2)7-5-16)10-18-21(29)26-23(31)28(22(18)30)20-8-3-15(24)11-19(20)25/h3-12H,1-2H3,(H,26,29,31)/b18-10-
InChIKeyKQZYBCXNKMONMH-ZDLGFXPLSA-N
MW470.31 g/mol
LogP4.77
Rot. Bonds4

About (5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50858083) has the molecular formula C23H17Cl2N3O4 and a molecular weight of 470.31 g/mol. Its IUPAC name is (5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID50858083
Molecular FormulaC23H17Cl2N3O4
Molecular Weight470.31 g/mol
Exact Mass469.06
IUPAC Name(5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-n2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4Cl)C3=O)cc2C)cc1
InChIInChI=1S/C23H17Cl2N3O4/c1-13-9-14(12-27(13)16-4-6-17(32-2)7-5-16)10-18-21(29)26-23(31)28(22(18)30)20-8-3-15(24)11-19(20)25/h3-12H,1-2H3,(H,26,29,31)/b18-10-
InChIKeyKQZYBCXNKMONMH-ZDLGFXPLSA-N
XLogP4.77
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 54.77
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

(5Z)-1-(4-chlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 50858071
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2188387
2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 3662865
[2,6-dichloro-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126077611
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3338687
5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1007773
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5400335
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
1-(2,5-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3754232

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 50858083) is (5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(-n2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4Cl)C3=O)cc2C)cc1.
What is the InChIKey of (5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is KQZYBCXNKMONMH-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H17Cl2N3O4/c1-13-9-14(12-27(13)16-4-6-17(32-2)7-5-16)10-18-21(29)26-23(31)28(22(18)30)20-8-3-15(24)11-19(20)25/h3-12H,1-2H3,(H,26,29,31)/b18-10-.
What are the key properties of (5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 470.31 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(2,4-dichlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50858083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).