(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C22H16N2O6 — CID 6150824

IUPAC(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(Cc4ccco4)C3=O)o2)cc1
InChIInChI=1S/C22H16N2O6/c1-13(25)14-4-6-15(7-5-14)19-9-8-16(30-19)11-18-20(26)23-22(28)24(21(18)27)12-17-3-2-10-29-17/h2-11H,12H2,1H3,(H,23,26,28)/b18-11+
InChIKeyMEWOWHKVFUSERM-WOJGMQOQSA-N
MW404.38 g/mol
LogP3.40
Rot. Bonds5

About (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6150824) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID6150824
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(Cc4ccco4)C3=O)o2)cc1
InChIInChI=1S/C22H16N2O6/c1-13(25)14-4-6-15(7-5-14)19-9-8-16(30-19)11-18-20(26)23-22(28)24(21(18)27)12-17-3-2-10-29-17/h2-11H,12H2,1H3,(H,23,26,28)/b18-11+
InChIKeyMEWOWHKVFUSERM-WOJGMQOQSA-N
XLogP3.40
TPSA109.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2277385
(5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124549322
4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 126375599
(5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1335255
1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3837637
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 96880357
1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3445213
(5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044099
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 6017086
2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 6045118
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453
1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3918951

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 6150824) is (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is CC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(Cc4ccco4)C3=O)o2)cc1.
What is the InChIKey of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MEWOWHKVFUSERM-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H16N2O6/c1-13(25)14-4-6-15(7-5-14)19-9-8-16(30-19)11-18-20(26)23-22(28)24(21(18)27)12-17-3-2-10-29-17/h2-11H,12H2,1H3,(H,23,26,28)/b18-11+.
What are the key properties of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 404.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6150824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).