(5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione

C21H18ClN3O6 — CID 124550588

IUPAC(5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C21H18ClN3O6/c1-2-3-10-31-18-9-4-14(22)11-13(18)12-17-19(26)23-21(28)24(20(17)27)15-5-7-16(8-6-15)25(29)30/h4-9,11-12H,2-3,10H2,1H3,(H,23,26,28)/b17-12-
InChIKeyVJWTZBQGHASDGL-ATVHPVEESA-N
MW443.84 g/mol
LogP4.09
Rot. Bonds7

About (5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124550588) has the molecular formula C21H18ClN3O6 and a molecular weight of 443.84 g/mol. Its IUPAC name is (5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID124550588
Molecular FormulaC21H18ClN3O6
Molecular Weight443.84 g/mol
Exact Mass443.09
IUPAC Name(5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C21H18ClN3O6/c1-2-3-10-31-18-9-4-14(22)11-13(18)12-17-19(26)23-21(28)24(20(17)27)15-5-7-16(8-6-15)25(29)30/h4-9,11-12H,2-3,10H2,1H3,(H,23,26,28)/b17-12-
InChIKeyVJWTZBQGHASDGL-ATVHPVEESA-N
XLogP4.09
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3992734
(5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 124546279
1-(4-chlorophenyl)-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3964386
(5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126099472
2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
CID 2267283
1-(4-ethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1375932
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 21215592
1-(4-chlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91249309
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1358039
2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126234100
(5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126209826
1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4667276

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 124550588) is (5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione is CCCCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is VJWTZBQGHASDGL-ATVHPVEESA-N. The full InChI is InChI=1S/C21H18ClN3O6/c1-2-3-10-31-18-9-4-14(22)11-13(18)12-17-19(26)23-21(28)24(20(17)27)15-5-7-16(8-6-15)25(29)30/h4-9,11-12H,2-3,10H2,1H3,(H,23,26,28)/b17-12-.
What are the key properties of (5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 443.84 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124550588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).