(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C23H24N2O5 — CID 1324027

IUPAC(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCC[C@H](C)Oc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC
InChIInChI=1S/C23H24N2O5/c1-5-15(3)30-19-11-8-16(13-20(19)29-4)12-18-21(26)24-23(28)25(22(18)27)17-9-6-14(2)7-10-17/h6-13,15H,5H2,1-4H3,(H,24,26,28)/b18-12-/t15-/m0/s1
InChIKeyFMPLIHIUSJOGSU-BRYHAGSVSA-N
MW408.45 g/mol
LogP3.85
Rot. Bonds6

About (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1324027) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1324027
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCC[C@H](C)Oc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC
InChIInChI=1S/C23H24N2O5/c1-5-15(3)30-19-11-8-16(13-20(19)29-4)12-18-21(26)24-23(28)25(22(18)27)17-9-6-14(2)7-10-17/h6-13,15H,5H2,1-4H3,(H,24,26,28)/b18-12-/t15-/m0/s1
InChIKeyFMPLIHIUSJOGSU-BRYHAGSVSA-N
XLogP3.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.85
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

(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237884
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126249449
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126114968
(5Z)-5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 46741772
5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5243341
5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3346432
1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5156401
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 92914499
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3930343
1-(4-bromophenyl)-5-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4036937
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4018047
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 1324027) is (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is CC[C@H](C)Oc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC.
What is the InChIKey of (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FMPLIHIUSJOGSU-BRYHAGSVSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-5-15(3)30-19-11-8-16(13-20(19)29-4)12-18-21(26)24-23(28)25(22(18)27)17-9-6-14(2)7-10-17/h6-13,15H,5H2,1-4H3,(H,24,26,28)/b18-12-/t15-/m0/s1.
What are the key properties of (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 408.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1324027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).