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

C26H27N3O7 — CID 3367185

IUPAC1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H27N3O7/c1-2-35-23-15-17(11-12-22(23)36-16-18-7-6-10-20(13-18)29(33)34)14-21-24(30)27-26(32)28(25(21)31)19-8-4-3-5-9-19/h6-7,10-15,19H,2-5,8-9,16H2,1H3,(H,27,30,32)
InChIKeyVSQDKWMLMFSTBY-UHFFFAOYSA-N
MW493.52 g/mol
LogP4.37
Rot. Bonds8

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

1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3367185) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is 1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3367185
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H27N3O7/c1-2-35-23-15-17(11-12-22(23)36-16-18-7-6-10-20(13-18)29(33)34)14-21-24(30)27-26(32)28(25(21)31)19-8-4-3-5-9-19/h6-7,10-15,19H,2-5,8-9,16H2,1H3,(H,27,30,32)
InChIKeyVSQDKWMLMFSTBY-UHFFFAOYSA-N
XLogP4.37
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.37
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'}

Analyze 1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3659904
1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3381297
1-cyclohexyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4034770
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1347862
2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide
CID 3957591
(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50871837
5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3928670
1-cyclohexyl-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5032565
(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1348148
3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3544077
(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126084456
5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3707640

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3367185) is 1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is VSQDKWMLMFSTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-2-35-23-15-17(11-12-22(23)36-16-18-7-6-10-20(13-18)29(33)34)14-21-24(30)27-26(32)28(25(21)31)19-8-4-3-5-9-19/h6-7,10-15,19H,2-5,8-9,16H2,1H3,(H,27,30,32).
What are the key properties of 1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 493.52 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3367185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).