5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

C30H29ClN2O5 — CID 4015068

IUPAC5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCC(C)c1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C30H29ClN2O5/c1-4-20(3)21-8-11-25(12-9-21)37-14-15-38-27-13-10-23(31)17-22(27)18-26-28(34)32-30(36)33(29(26)35)24-7-5-6-19(2)16-24/h5-13,16-18,20H,4,14-15H2,1-3H3,(H,32,34,36)
InChIKeyQHFJYSULOSSEDK-UHFFFAOYSA-N
MW533.02 g/mol
LogP6.29
Rot. Bonds9

About 5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 4015068) has the molecular formula C30H29ClN2O5 and a molecular weight of 533.02 g/mol. Its IUPAC name is 5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID4015068
Molecular FormulaC30H29ClN2O5
Molecular Weight533.02 g/mol
Exact Mass532.18
IUPAC Name5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCC(C)c1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C30H29ClN2O5/c1-4-20(3)21-8-11-25(12-9-21)37-14-15-38-27-13-10-23(31)17-22(27)18-26-28(34)32-30(36)33(29(26)35)24-7-5-6-19(2)16-24/h5-13,16-18,20H,4,14-15H2,1-3H3,(H,32,34,36)
InChIKeyQHFJYSULOSSEDK-UHFFFAOYSA-N
XLogP6.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.02
LogP ≤ 56.29
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': '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

5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2916935
(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 98078600
(5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6082309
1-(3-methylphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4211801
(5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 96892912
5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3992734
(5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 40941049
1-(3-chlorophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3937219
(5E)-5-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96892025
2-[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126275398
(5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 98063003
(5E)-5-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96885241

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 4015068) is 5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is CCC(C)c1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1.
What is the InChIKey of 5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is QHFJYSULOSSEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O5/c1-4-20(3)21-8-11-25(12-9-21)37-14-15-38-27-13-10-23(31)17-22(27)18-26-28(34)32-30(36)33(29(26)35)24-7-5-6-19(2)16-24/h5-13,16-18,20H,4,14-15H2,1-3H3,(H,32,34,36).
What are the key properties of 5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 533.02 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4015068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).