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

C18H22N2O5 — CID 5377599

IUPAC(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(CCCC(C)C)C2=O)ccc1O
InChIInChI=1S/C18H22N2O5/c1-11(2)5-4-8-20-17(23)13(16(22)19-18(20)24)9-12-6-7-14(21)15(10-12)25-3/h6-7,9-11,21H,4-5,8H2,1-3H3,(H,19,22,24)/b13-9+
InChIKeyJWNGQTLBBMJJGK-UKTHLTGXSA-N
MW346.38 g/mol
LogP2.30
Rot. Bonds6

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

(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5377599) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione
PubChem CID5377599
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(CCCC(C)C)C2=O)ccc1O
InChIInChI=1S/C18H22N2O5/c1-11(2)5-4-8-20-17(23)13(16(22)19-18(20)24)9-12-6-7-14(21)15(10-12)25-3/h6-7,9-11,21H,4-5,8H2,1-3H3,(H,19,22,24)/b13-9+
InChIKeyJWNGQTLBBMJJGK-UKTHLTGXSA-N
XLogP2.30
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
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-hydroxy-3-methoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291603
1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6809515
1-(4-ethylphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6614826
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291209
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291604
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 2865683
1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6804288
3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 3486422
1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 153319176
5-[(2-chlorophenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione
CID 754883
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126070569
(5Z)-1-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180149

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione (CID 5377599) is (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N(CCCC(C)C)C2=O)ccc1O.
What is the InChIKey of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JWNGQTLBBMJJGK-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11(2)5-4-8-20-17(23)13(16(22)19-18(20)24)9-12-6-7-14(21)15(10-12)25-3/h6-7,9-11,21H,4-5,8H2,1-3H3,(H,19,22,24)/b13-9+.
What are the key properties of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 346.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5377599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).