(5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C26H21N3O7 — CID 96892912

IUPAC(5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCCOc3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C26H21N3O7/c1-17-5-4-7-20(15-17)28-25(31)22(24(30)27-26(28)32)16-18-6-2-3-8-23(18)36-14-13-35-21-11-9-19(10-12-21)29(33)34/h2-12,15-16H,13-14H2,1H3,(H,27,30,32)/b22-16+
InChIKeyQJPWTVWQSCXUCI-CJLVFECKSA-N
MW487.47 g/mol
LogP4.03
Rot. Bonds8

About (5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 96892912) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is (5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID96892912
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Name(5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCCOc3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C26H21N3O7/c1-17-5-4-7-20(15-17)28-25(31)22(24(30)27-26(28)32)16-18-6-2-3-8-23(18)36-14-13-35-21-11-9-19(10-12-21)29(33)34/h2-12,15-16H,13-14H2,1H3,(H,27,30,32)/b22-16+
InChIKeyQJPWTVWQSCXUCI-CJLVFECKSA-N
XLogP4.03
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5E)-5-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96892025
1-(3-methylphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4211801
5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2916935
N-(2,4-dimethylphenyl)-2-[2-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126267484
5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 2902103
(5E)-1-(4-methoxyphenyl)-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2241802
1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2892238
(5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6082309
(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2263721
5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 4015068
(4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6147516
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 21215592

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 96892912) is (5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCCOc3ccc([N+](=O)[O-])cc3)C2=O)c1.
What is the InChIKey of (5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QJPWTVWQSCXUCI-CJLVFECKSA-N. The full InChI is InChI=1S/C26H21N3O7/c1-17-5-4-7-20(15-17)28-25(31)22(24(30)27-26(28)32)16-18-6-2-3-8-23(18)36-14-13-35-21-11-9-19(10-12-21)29(33)34/h2-12,15-16H,13-14H2,1H3,(H,27,30,32)/b22-16+.
What are the key properties of (5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 487.47 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 96892912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).