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

C26H21N3O7 — CID 1348148

IUPAC(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C26H21N3O7/c1-16-5-3-6-18(11-16)15-36-22-10-9-17(13-23(22)35-2)12-21-24(30)27-26(32)28(25(21)31)19-7-4-8-20(14-19)29(33)34/h3-14H,15H2,1-2H3,(H,27,30,32)/b21-12+
InChIKeyKMXOHLZGTUYVLE-CIAFOILYSA-N
MW487.47 g/mol
LogP4.16
Rot. Bonds7

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

(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1348148) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is (5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1348148
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Name(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C26H21N3O7/c1-16-5-3-6-18(11-16)15-36-22-10-9-17(13-23(22)35-2)12-21-24(30)27-26(32)28(25(21)31)19-7-4-8-20(14-19)29(33)34/h3-14H,15H2,1-2H3,(H,27,30,32)/b21-12+
InChIKeyKMXOHLZGTUYVLE-CIAFOILYSA-N
XLogP4.16
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.16
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-4-[[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2932915
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1347862
2-methoxy-5-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate
CID 2179362
(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 2299110
N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126257765
(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126074714
methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 4030918
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 2914960
1-(3,5-dimethylphenyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323569
2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 126070121
4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126070550
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1359490

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 1348148) is (5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1cccc(C)c1.
What is the InChIKey of (5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KMXOHLZGTUYVLE-CIAFOILYSA-N. The full InChI is InChI=1S/C26H21N3O7/c1-16-5-3-6-18(11-16)15-36-22-10-9-17(13-23(22)35-2)12-21-24(30)27-26(32)28(25(21)31)19-7-4-8-20(14-19)29(33)34/h3-14H,15H2,1-2H3,(H,27,30,32)/b21-12+.
What are the key properties of (5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 487.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1348148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).