(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione

C30H22Br2N2O5 — CID 124601716

IUPAC(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C30H22Br2N2O5/c1-2-38-26-16-19(14-24-28(35)33-30(37)34(29(24)36)23-11-9-22(31)10-12-23)15-25(32)27(26)39-17-18-7-8-20-5-3-4-6-21(20)13-18/h3-16H,2,17H2,1H3,(H,33,35,37)/b24-14+
InChIKeyOZWOSUOXFUUIBH-ZVHZXABRSA-N
MW650.32 g/mol
LogP7.01
Rot. Bonds7

About (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124601716) has the molecular formula C30H22Br2N2O5 and a molecular weight of 650.32 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID124601716
Molecular FormulaC30H22Br2N2O5
Molecular Weight650.32 g/mol
Exact Mass647.99
IUPAC Name(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C30H22Br2N2O5/c1-2-38-26-16-19(14-24-28(35)33-30(37)34(29(24)36)23-11-9-22(31)10-12-23)15-25(32)27(26)39-17-18-7-8-20-5-3-4-6-21(20)13-18/h3-16H,2,17H2,1H3,(H,33,35,37)/b24-14+
InChIKeyOZWOSUOXFUUIBH-ZVHZXABRSA-N
XLogP7.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.32
LogP ≤ 57.01
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

5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3707640
(5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 56727948
(5E)-1-(4-bromophenyl)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533344
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126070506
(5E)-1-(4-bromophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533547
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601544
(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126056793
(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124601262
(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-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126053555
(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 17389365
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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione (CID 124601716) is (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCc1ccc2ccccc2c1.
What is the InChIKey of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OZWOSUOXFUUIBH-ZVHZXABRSA-N. The full InChI is InChI=1S/C30H22Br2N2O5/c1-2-38-26-16-19(14-24-28(35)33-30(37)34(29(24)36)23-11-9-22(31)10-12-23)15-25(32)27(26)39-17-18-7-8-20-5-3-4-6-21(20)13-18/h3-16H,2,17H2,1H3,(H,33,35,37)/b24-14+.
What are the key properties of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 650.32 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124601716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).