(5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C29H27BrN2O6 — CID 6174399

IUPAC(5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1
InChIInChI=1S/C29H27BrN2O6/c1-4-19-13-18(2)14-24(15-19)37-11-12-38-26-10-5-21(30)16-20(26)17-25-27(33)31-29(35)32(28(25)34)22-6-8-23(36-3)9-7-22/h5-10,13-17H,4,11-12H2,1-3H3,(H,31,33,35)/b25-17+
InChIKeyARVUZNSZNGDGIU-KOEQRZSOSA-N
MW579.45 g/mol
LogP5.45
Rot. Bonds9

About (5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6174399) has the molecular formula C29H27BrN2O6 and a molecular weight of 579.45 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID6174399
Molecular FormulaC29H27BrN2O6
Molecular Weight579.45 g/mol
Exact Mass578.11
IUPAC Name(5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1
InChIInChI=1S/C29H27BrN2O6/c1-4-19-13-18(2)14-24(15-19)37-11-12-38-26-10-5-21(30)16-20(26)17-25-27(33)31-29(35)32(28(25)34)22-6-8-23(36-3)9-7-22/h5-10,13-17H,4,11-12H2,1-3H3,(H,31,33,35)/b25-17+
InChIKeyARVUZNSZNGDGIU-KOEQRZSOSA-N
XLogP5.45
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.45
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 98063003
(4Z)-4-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 46497812
(5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98204107
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5499229
(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601765
(5E)-1-(4-methoxyphenyl)-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2241802
2-[4-bromo-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126274880
2-[4-bromo-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126256347
2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1368305
ethyl 2-[4-bromo-2-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 1368949
ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 1368947
2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126389260

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 6174399) is (5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is CCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1.
What is the InChIKey of (5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ARVUZNSZNGDGIU-KOEQRZSOSA-N. The full InChI is InChI=1S/C29H27BrN2O6/c1-4-19-13-18(2)14-24(15-19)37-11-12-38-26-10-5-21(30)16-20(26)17-25-27(33)31-29(35)32(28(25)34)22-6-8-23(36-3)9-7-22/h5-10,13-17H,4,11-12H2,1-3H3,(H,31,33,35)/b25-17+.
What are the key properties of (5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 579.45 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6174399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).