5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione

C26H21ClN2O6 — CID 6800041

IUPAC5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Cl)c1O
InChIInChI=1S/C26H21ClN2O6/c1-2-34-22-14-17(13-21(27)23(22)30)12-20-24(31)28-26(33)29(25(20)32)18-8-10-19(11-9-18)35-15-16-6-4-3-5-7-16/h3-14,30H,2,15H2,1H3,(H,28,31,33)
InChIKeyYWRRKPARIFOTMB-UHFFFAOYSA-N
MW492.92 g/mol
LogP4.69
Rot. Bonds7

About 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione

5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6800041) has the molecular formula C26H21ClN2O6 and a molecular weight of 492.92 g/mol. Its IUPAC name is 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID6800041
Molecular FormulaC26H21ClN2O6
Molecular Weight492.92 g/mol
Exact Mass492.11
IUPAC Name5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Cl)c1O
InChIInChI=1S/C26H21ClN2O6/c1-2-34-22-14-17(13-21(27)23(22)30)12-20-24(31)28-26(33)29(25(20)32)18-8-10-19(11-9-18)35-15-16-6-4-3-5-7-16/h3-14,30H,2,15H2,1H3,(H,28,31,33)
InChIKeyYWRRKPARIFOTMB-UHFFFAOYSA-N
XLogP4.69
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 6615675
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 5350564
(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126065549
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126078309
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-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126222696
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126075127
[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126074387
N-(4-chlorophenyl)-2-[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126223598
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
5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2892797
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 6809616

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 6800041) is 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Cl)c1O.
What is the InChIKey of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YWRRKPARIFOTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O6/c1-2-34-22-14-17(13-21(27)23(22)30)12-20-24(31)28-26(33)29(25(20)32)18-8-10-19(11-9-18)35-15-16-6-4-3-5-7-16/h3-14,30H,2,15H2,1H3,(H,28,31,33).
What are the key properties of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 492.92 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6800041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).