5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

C25H25BrN2O5 — CID 5217941

IUPAC5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C25H25BrN2O5/c1-32-21-13-17(20(26)14-22(21)33-15-16-8-4-2-5-9-16)12-19-23(29)27-25(31)28(24(19)30)18-10-6-3-7-11-18/h2,4-5,8-9,12-14,18H,3,6-7,10-11,15H2,1H3,(H,27,29,31)
InChIKeyZJZVQQFGPOTJOO-UHFFFAOYSA-N
MW513.39 g/mol
LogP4.83
Rot. Bonds6

About 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (PubChem CID 5217941) has the molecular formula C25H25BrN2O5 and a molecular weight of 513.39 g/mol. Its IUPAC name is 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
PubChem CID5217941
Molecular FormulaC25H25BrN2O5
Molecular Weight513.39 g/mol
Exact Mass512.09
IUPAC Name5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C25H25BrN2O5/c1-32-21-13-17(20(26)14-22(21)33-15-16-8-4-2-5-9-16)12-19-23(29)27-25(31)28(24(19)30)18-10-6-3-7-11-18/h2,4-5,8-9,12-14,18H,3,6-7,10-11,15H2,1H3,(H,27,29,31)
InChIKeyZJZVQQFGPOTJOO-UHFFFAOYSA-N
XLogP4.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.39
LogP ≤ 54.83
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

1-cyclohexyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4034770
5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3928670
2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 3371028
1-cyclopentyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 78415939
1-cyclohexyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3309991
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126381758
5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3498329
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 98095885
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377687
1-cyclohexyl-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3719920
3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3544077
5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3659904

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (CID 5217941) is 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZJZVQQFGPOTJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O5/c1-32-21-13-17(20(26)14-22(21)33-15-16-8-4-2-5-9-16)12-19-23(29)27-25(31)28(24(19)30)18-10-6-3-7-11-18/h2,4-5,8-9,12-14,18H,3,6-7,10-11,15H2,1H3,(H,27,29,31).
What are the key properties of 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 513.39 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5217941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).