(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C18H14N2O5 — CID 5337006

IUPAC(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(O)c(O)c3)C2=O)cc1
InChIInChI=1S/C18H14N2O5/c1-10-2-5-12(6-3-10)20-17(24)13(16(23)19-18(20)25)8-11-4-7-14(21)15(22)9-11/h2-9,21-22H,1H3,(H,19,23,25)/b13-8-
InChIKeyJGGGIVYBGMGZLU-JYRVWZFOSA-N
MW338.32 g/mol
LogP2.07
Rot. Bonds2

About (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5337006) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID5337006
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(O)c(O)c3)C2=O)cc1
InChIInChI=1S/C18H14N2O5/c1-10-2-5-12(6-3-10)20-17(24)13(16(23)19-18(20)25)8-11-4-7-14(21)15(22)9-11/h2-9,21-22H,1H3,(H,19,23,25)/b13-8-
InChIKeyJGGGIVYBGMGZLU-JYRVWZFOSA-N
XLogP2.07
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(3,4-dihydroxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 6614915
(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2253621
(5E)-1-(3,5-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 7326330
5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6795070
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate
CID 18528969
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180223
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2201806
5-[(5-bromo-2,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6737633
1-(3,5-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6849306
1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6741042
1-(4-ethylphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6614826
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6757844

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 5337006) is (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(O)c(O)c3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JGGGIVYBGMGZLU-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-10-2-5-12(6-3-10)20-17(24)13(16(23)19-18(20)25)8-11-4-7-14(21)15(22)9-11/h2-9,21-22H,1H3,(H,19,23,25)/b13-8-.
What are the key properties of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 338.32 g/mol, XLogP of 2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5337006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).