(5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione

C31H22Cl2N2O5 — CID 126053457

IUPAC(5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C31H22Cl2N2O5/c32-23-15-22(28(27(33)17-23)40-19-21-9-5-2-6-10-21)16-26-29(36)34-31(38)35(30(26)37)24-11-13-25(14-12-24)39-18-20-7-3-1-4-8-20/h1-17H,18-19H2,(H,34,36,38)/b26-16+
InChIKeyMFGCZCOPMJXMTN-WGOQTCKBSA-N
MW573.43 g/mol
LogP6.82
Rot. Bonds8

About (5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126053457) has the molecular formula C31H22Cl2N2O5 and a molecular weight of 573.43 g/mol. Its IUPAC name is (5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126053457
Molecular FormulaC31H22Cl2N2O5
Molecular Weight573.43 g/mol
Exact Mass572.09
IUPAC Name(5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C31H22Cl2N2O5/c32-23-15-22(28(27(33)17-23)40-19-21-9-5-2-6-10-21)16-26-29(36)34-31(38)35(30(26)37)24-11-13-25(14-12-24)39-18-20-7-3-1-4-8-20/h1-17H,18-19H2,(H,34,36,38)/b26-16+
InChIKeyMFGCZCOPMJXMTN-WGOQTCKBSA-N
XLogP6.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.43
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126065549
(5E)-5-[[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126046007
(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055366
(5E)-1-(4-chlorophenyl)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126060837
(5E)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126050854
(5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126050088
(5E)-1-(4-chlorophenyl)-5-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126063296
4-[[2,4-dichloro-6-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126076891
(5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126052000
(5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126046727
[4-chloro-2-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126076232
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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126053457) is (5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of (5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MFGCZCOPMJXMTN-WGOQTCKBSA-N. The full InChI is InChI=1S/C31H22Cl2N2O5/c32-23-15-22(28(27(33)17-23)40-19-21-9-5-2-6-10-21)16-26-29(36)34-31(38)35(30(26)37)24-11-13-25(14-12-24)39-18-20-7-3-1-4-8-20/h1-17H,18-19H2,(H,34,36,38)/b26-16+.
What are the key properties of (5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 573.43 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126053457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).