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

C24H26N2O6 — CID 2880157

IUPAC5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCC(C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2OC)cc1
InChIInChI=1S/C24H26N2O6/c1-4-15(2)17-6-8-18(9-7-17)31-11-12-32-20-10-5-16(14-21(20)30-3)13-19-22(27)25-24(29)26-23(19)28/h5-10,13-15H,4,11-12H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyBSOOHRPPJWXAEV-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.42
Rot. Bonds9

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

5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2880157) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2880157
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCC(C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2OC)cc1
InChIInChI=1S/C24H26N2O6/c1-4-15(2)17-6-8-18(9-7-17)31-11-12-32-20-10-5-16(14-21(20)30-3)13-19-22(27)25-24(29)26-23(19)28/h5-10,13-15H,4,11-12H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyBSOOHRPPJWXAEV-UHFFFAOYSA-N
XLogP3.42
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2258579
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126414957
5-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2277576
(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
5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891411
5-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2277748
(5E)-5-[[4-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 42531130
(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 41294392
2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2864312
5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 46498492
3-methoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 22684618
5-[(3-ethoxy-4-hexoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3386633

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2880157) is 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCC(C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2OC)cc1.
What is the InChIKey of 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BSOOHRPPJWXAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-4-15(2)17-6-8-18(9-7-17)31-11-12-32-20-10-5-16(14-21(20)30-3)13-19-22(27)25-24(29)26-23(19)28/h5-10,13-15H,4,11-12H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 438.48 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2880157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).