(5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C17H14N2O5 — CID 2178158

IUPAC(5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)cc1
InChIInChI=1S/C17H14N2O5/c1-23-12-6-4-11(5-7-12)10-19-16(21)14(15(20)18-17(19)22)9-13-3-2-8-24-13/h2-9H,10H2,1H3,(H,18,20,22)/b14-9+
InChIKeyYWBQLJPBFAEUSW-NTEUORMPSA-N
MW326.31 g/mol
LogP1.95
Rot. Bonds4

About (5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

(5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2178158) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID2178158
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name(5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)cc1
InChIInChI=1S/C17H14N2O5/c1-23-12-6-4-11(5-7-12)10-19-16(21)14(15(20)18-17(19)22)9-13-3-2-8-24-13/h2-9H,10H2,1H3,(H,18,20,22)/b14-9+
InChIKeyYWBQLJPBFAEUSW-NTEUORMPSA-N
XLogP1.95
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.95
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

5-[3-(furan-2-yl)prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 6614169
(5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2288288
1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2870598
4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 8005958
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291604
ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 25094748
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291603
(5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6393029
1-[(4-methoxyphenyl)methyl]-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2870601
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291209
1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3305357
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 2178157

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 2178158) is (5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is COc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)cc1.
What is the InChIKey of (5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is YWBQLJPBFAEUSW-NTEUORMPSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-23-12-6-4-11(5-7-12)10-19-16(21)14(15(20)18-17(19)22)9-13-3-2-8-24-13/h2-9H,10H2,1H3,(H,18,20,22)/b14-9+.
What are the key properties of (5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
(5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 326.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2178158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).