methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C27H17F3IN3O9 — CID 126094938

IUPACmethyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(OC)c3)C2=O)cc1
InChIInChI=1S/C27H17F3IN3O9/c1-41-21-11-13(10-18(31)22(21)43-20-8-5-15(27(28,29)30)12-19(20)34(39)40)9-17-23(35)32-26(38)33(24(17)36)16-6-3-14(4-7-16)25(37)42-2/h3-12H,1-2H3,(H,32,35,38)/b17-9+
InChIKeyFPUVSLHAWQWZSR-RQZCQDPDSA-N
MW711.34 g/mol
LogP5.47
Rot. Bonds7

About methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 126094938) has the molecular formula C27H17F3IN3O9 and a molecular weight of 711.34 g/mol. Its IUPAC name is methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
PubChem CID126094938
Molecular FormulaC27H17F3IN3O9
Molecular Weight711.34 g/mol
Exact Mass711.00
IUPAC Namemethyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(OC)c3)C2=O)cc1
InChIInChI=1S/C27H17F3IN3O9/c1-41-21-11-13(10-18(31)22(21)43-20-8-5-15(27(28,29)30)12-19(20)34(39)40)9-17-23(35)32-26(38)33(24(17)36)16-6-3-14(4-7-16)25(37)42-2/h3-12H,1-2H3,(H,32,35,38)/b17-9+
InChIKeyFPUVSLHAWQWZSR-RQZCQDPDSA-N
XLogP5.47
TPSA154.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.34
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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'}

Analyze methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate with MolForge

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Related Compounds

(5E)-5-[[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126083879
(5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126085119
(5E)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126094449
(5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126087725
(5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126097755
(5E)-5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126098935
(5E)-1-(4-bromophenyl)-5-[[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126087125
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126097026
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126093800
(5E)-5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126087797
methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126056191
methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126231922

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The IUPAC name of methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 126094938) is methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The canonical SMILES for methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(OC)c3)C2=O)cc1.
What is the InChIKey of methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The InChIKey is FPUVSLHAWQWZSR-RQZCQDPDSA-N. The full InChI is InChI=1S/C27H17F3IN3O9/c1-41-21-11-13(10-18(31)22(21)43-20-8-5-15(27(28,29)30)12-19(20)34(39)40)9-17-23(35)32-26(38)33(24(17)36)16-6-3-14(4-7-16)25(37)42-2/h3-12H,1-2H3,(H,32,35,38)/b17-9+.
What are the key properties of methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 711.34 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 126094938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).