5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

C26H20Cl2N2O6 — CID 5110088

IUPAC5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1
InChIInChI=1S/C26H20Cl2N2O6/c1-34-22-15-16(14-21(28)23(22)36-12-11-35-19-5-3-2-4-6-19)13-20-24(31)29-26(33)30(25(20)32)18-9-7-17(27)8-10-18/h2-10,13-15H,11-12H2,1H3,(H,29,31,33)
InChIKeyDEEUQFNMCYCGCQ-UHFFFAOYSA-N
MW527.36 g/mol
LogP5.13
Rot. Bonds8

About 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5110088) has the molecular formula C26H20Cl2N2O6 and a molecular weight of 527.36 g/mol. Its IUPAC name is 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID5110088
Molecular FormulaC26H20Cl2N2O6
Molecular Weight527.36 g/mol
Exact Mass526.07
IUPAC Name5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1
InChIInChI=1S/C26H20Cl2N2O6/c1-34-22-15-16(14-21(28)23(22)36-12-11-35-19-5-3-2-4-6-19)13-20-24(31)29-26(33)30(25(20)32)18-9-7-17(27)8-10-18/h2-10,13-15H,11-12H2,1H3,(H,29,31,33)
InChIKeyDEEUQFNMCYCGCQ-UHFFFAOYSA-N
XLogP5.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.36
LogP ≤ 55.13
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'}

Analyze 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-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-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2885015
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
5-[[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3566302
1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3914508
4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126080052
(5E)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 98095840
2-[2-chloro-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126225853
1-(4-chlorophenyl)-5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3479392
4-[(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287225
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126076550
(4Z)-4-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 22307779
2-[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126060776

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 5110088) is 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1.
What is the InChIKey of 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is DEEUQFNMCYCGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O6/c1-34-22-15-16(14-21(28)23(22)36-12-11-35-19-5-3-2-4-6-19)13-20-24(31)29-26(33)30(25(20)32)18-9-7-17(27)8-10-18/h2-10,13-15H,11-12H2,1H3,(H,29,31,33).
What are the key properties of 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 527.36 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5110088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).