(5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C25H17BrFIN2O5 — CID 124601644

IUPAC(5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCc1ccc(F)cc1
InChIInChI=1S/C25H17BrFIN2O5/c1-34-21-12-15(11-20(28)22(21)35-13-14-2-6-17(27)7-3-14)10-19-23(31)29-25(33)30(24(19)32)18-8-4-16(26)5-9-18/h2-12H,13H2,1H3,(H,29,31,33)/b19-10+
InChIKeyVBKPLSOXZKWBIC-VXLYETTFSA-N
MW651.23 g/mol
LogP5.45
Rot. Bonds6

About (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124601644) has the molecular formula C25H17BrFIN2O5 and a molecular weight of 651.23 g/mol. Its IUPAC name is (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID124601644
Molecular FormulaC25H17BrFIN2O5
Molecular Weight651.23 g/mol
Exact Mass649.93
IUPAC Name(5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCc1ccc(F)cc1
InChIInChI=1S/C25H17BrFIN2O5/c1-34-21-12-15(11-20(28)22(21)35-13-14-2-6-17(27)7-3-14)10-19-23(31)29-25(33)30(24(19)32)18-8-4-16(26)5-9-18/h2-12H,13H2,1H3,(H,29,31,33)/b19-10+
InChIKeyVBKPLSOXZKWBIC-VXLYETTFSA-N
XLogP5.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.23
LogP ≤ 55.45
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': 'iodine', '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)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533520
(5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532531
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532606
(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124601262
4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126076960
(5E)-1-(4-bromophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601737
4-[[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124601637
4-[[2-iodo-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126081390
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532449
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 98095853
(5E)-1-(4-bromophenyl)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601616
(5E)-1-(4-ethylphenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126385861

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124601644) is (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCc1ccc(F)cc1.
What is the InChIKey of (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is VBKPLSOXZKWBIC-VXLYETTFSA-N. The full InChI is InChI=1S/C25H17BrFIN2O5/c1-34-21-12-15(11-20(28)22(21)35-13-14-2-6-17(27)7-3-14)10-19-23(31)29-25(33)30(24(19)32)18-8-4-16(26)5-9-18/h2-12H,13H2,1H3,(H,29,31,33)/b19-10+.
What are the key properties of (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 651.23 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124601644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).