1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione

C25H27N3O7 — CID 5185371

IUPAC1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c([N+](=O)[O-])cc1OCCC(C)C
InChIInChI=1S/C25H27N3O7/c1-14(2)9-10-35-22-13-20(28(32)33)17(12-21(22)34-5)11-18-23(29)26-25(31)27(24(18)30)19-8-6-7-15(3)16(19)4/h6-8,11-14H,9-10H2,1-5H3,(H,26,29,31)
InChIKeyMODSOLMFWGSFLA-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.31
Rot. Bonds8

About 1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione

1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5185371) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5185371
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c([N+](=O)[O-])cc1OCCC(C)C
InChIInChI=1S/C25H27N3O7/c1-14(2)9-10-35-22-13-20(28(32)33)17(12-21(22)34-5)11-18-23(29)26-25(31)27(24(18)30)19-8-6-7-15(3)16(19)4/h6-8,11-14H,9-10H2,1-5H3,(H,26,29,31)
InChIKeyMODSOLMFWGSFLA-UHFFFAOYSA-N
XLogP4.31
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.31
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

(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2263721
5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1361226
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2261569
(4Z)-1-(3,4-dichlorophenyl)-4-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]pyrazolidine-3,5-dione
CID 17354395
(5E)-1-(2-methylphenyl)-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21377949
1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353274
1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3132219
(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887614
(5E)-5-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377689
(5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 171982130
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861286
(5E)-1-(2,3-dimethylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152696

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 5185371) is 1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c([N+](=O)[O-])cc1OCCC(C)C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is MODSOLMFWGSFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-14(2)9-10-35-22-13-20(28(32)33)17(12-21(22)34-5)11-18-23(29)26-25(31)27(24(18)30)19-8-6-7-15(3)16(19)4/h6-8,11-14H,9-10H2,1-5H3,(H,26,29,31).
What are the key properties of 1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 481.51 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5185371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).