(5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

C24H26N2O5 — CID 6157074

IUPAC(5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)/C(=C\c2cccc(OC)c2O)C(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C24H26N2O5/c1-3-4-14-25-22(28)19(16-18-11-8-12-20(31-2)21(18)27)23(29)26(24(25)30)15-13-17-9-6-5-7-10-17/h5-12,16,27H,3-4,13-15H2,1-2H3/b19-16+
InChIKeyJXMQAYWETIJBPR-KNTRCKAVSA-N
MW422.48 g/mol
LogP3.62
Rot. Bonds8

About (5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

(5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6157074) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID6157074
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)/C(=C\c2cccc(OC)c2O)C(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C24H26N2O5/c1-3-4-14-25-22(28)19(16-18-11-8-12-20(31-2)21(18)27)23(29)26(24(25)30)15-13-17-9-6-5-7-10-17/h5-12,16,27H,3-4,13-15H2,1-2H3/b19-16+
InChIKeyJXMQAYWETIJBPR-KNTRCKAVSA-N
XLogP3.62
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.62
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

2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367732
(5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one
CID 169047335
4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
CID 135995747
(5Z)-3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064074
ethyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373561
(5Z)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126242514
1-butyl-3-[(3-methoxyphenyl)methyl]imidazolidine-2,4,5-trione
CID 84602746
(5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126063672
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513237
(5Z)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2177829
methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847036
ethyl (4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373571

Frequently Asked Questions

What is the IUPAC name of (5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione (CID 6157074) is (5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)/C(=C\c2cccc(OC)c2O)C(=O)N(CCc2ccccc2)C1=O.
What is the InChIKey of (5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JXMQAYWETIJBPR-KNTRCKAVSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-3-4-14-25-22(28)19(16-18-11-8-12-20(31-2)21(18)27)23(29)26(24(25)30)15-13-17-9-6-5-7-10-17/h5-12,16,27H,3-4,13-15H2,1-2H3/b19-16+.
What are the key properties of (5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
(5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 422.48 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6157074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).