(5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C31H33BrN2O4 — CID 124532228

IUPAC(5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1Br
InChIInChI=1S/C31H33BrN2O4/c1-3-18(2)38-27-9-4-19(14-26(27)32)13-25-28(35)33-30(37)34(29(25)36)24-7-5-23(6-8-24)31-15-20-10-21(16-31)12-22(11-20)17-31/h4-9,13-14,18,20-22H,3,10-12,15-17H2,1-2H3,(H,33,35,37)/b25-13+/t18-,20?,21?,22?,31?/m0/s1
InChIKeyLVPSTFVMBWNSRI-JADNIPHLSA-N
MW577.52 g/mol
LogP6.76
Rot. Bonds6

About (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124532228) has the molecular formula C31H33BrN2O4 and a molecular weight of 577.52 g/mol. Its IUPAC name is (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID124532228
Molecular FormulaC31H33BrN2O4
Molecular Weight577.52 g/mol
Exact Mass576.16
IUPAC Name(5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1Br
InChIInChI=1S/C31H33BrN2O4/c1-3-18(2)38-27-9-4-19(14-26(27)32)13-25-28(35)33-30(37)34(29(25)36)24-7-5-23(6-8-24)31-15-20-10-21(16-31)12-22(11-20)17-31/h4-9,13-14,18,20-22H,3,10-12,15-17H2,1-2H3,(H,33,35,37)/b25-13+/t18-,20?,21?,22?,31?/m0/s1
InChIKeyLVPSTFVMBWNSRI-JADNIPHLSA-N
XLogP6.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124532070
(5E)-1-[4-(1-adamantyl)phenyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601061
(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1323571
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1324027
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126227610
(5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6084126
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[4-[(2R)-butan-2-yl]phenyl]-1,3-diazinane-2,4,6-trione
CID 6879187
(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124551848
(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 124551152
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1323557
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 99653095
(5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126192889

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124532228) is (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1Br.
What is the InChIKey of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LVPSTFVMBWNSRI-JADNIPHLSA-N. The full InChI is InChI=1S/C31H33BrN2O4/c1-3-18(2)38-27-9-4-19(14-26(27)32)13-25-28(35)33-30(37)34(29(25)36)24-7-5-23(6-8-24)31-15-20-10-21(16-31)12-22(11-20)17-31/h4-9,13-14,18,20-22H,3,10-12,15-17H2,1-2H3,(H,33,35,37)/b25-13+/t18-,20?,21?,22?,31?/m0/s1.
What are the key properties of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 577.52 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).