propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

C24H24N2O6 — CID 126193066

IUPACpropan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
SMILESCc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)OC(C)C)cc3)C2=O)c1
InChIInChI=1S/C24H24N2O6/c1-14(2)32-21(27)13-31-19-7-5-17(6-8-19)12-20-22(28)25-24(30)26(23(20)29)18-10-15(3)9-16(4)11-18/h5-12,14H,13H2,1-4H3,(H,25,28,30)/b20-12+
InChIKeyIFUWRJPATKXOTK-UDWIEESQSA-N
MW436.46 g/mol
LogP3.30
Rot. Bonds6

About propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126193066) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
PubChem CID126193066
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Namepropan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
SMILESCc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)OC(C)C)cc3)C2=O)c1
InChIInChI=1S/C24H24N2O6/c1-14(2)32-21(27)13-31-19-7-5-17(6-8-19)12-20-22(28)25-24(30)26(23(20)29)18-10-15(3)9-16(4)11-18/h5-12,14H,13H2,1-4H3,(H,25,28,30)/b20-12+
InChIKeyIFUWRJPATKXOTK-UDWIEESQSA-N
XLogP3.30
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.30
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193321
propan-2-yl 2-[4-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126194677
propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193781
propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193841
(5E)-1-(3,5-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 7326330
1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4310521
propan-2-yl 2-[4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 126193061
1-(3,5-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6849306
propan-2-yl 2-[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193443
methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2266618
2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 7372437
2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 74017117

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (CID 126193066) is propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)OC(C)C)cc3)C2=O)c1.
What is the InChIKey of propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is IFUWRJPATKXOTK-UDWIEESQSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-14(2)32-21(27)13-31-19-7-5-17(6-8-19)12-20-22(28)25-24(30)26(23(20)29)18-10-15(3)9-16(4)11-18/h5-12,14H,13H2,1-4H3,(H,25,28,30)/b20-12+.
What are the key properties of propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 436.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126193066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).