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

C16H12N2O5 — CID 6044099

IUPAC(5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1cccc(O)c1
InChIInChI=1S/C16H12N2O5/c19-11-4-1-3-10(7-11)8-13-14(20)17-16(22)18(15(13)21)9-12-5-2-6-23-12/h1-8,19H,9H2,(H,17,20,22)/b13-8+
InChIKeyUCIDIWBFDXUYSE-MDWZMJQESA-N
MW312.28 g/mol
LogP1.65
Rot. Bonds3

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

(5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6044099) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is (5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6044099
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name(5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1cccc(O)c1
InChIInChI=1S/C16H12N2O5/c19-11-4-1-3-10(7-11)8-13-14(20)17-16(22)18(15(13)21)9-12-5-2-6-23-12/h1-8,19H,9H2,(H,17,20,22)/b13-8+
InChIKeyUCIDIWBFDXUYSE-MDWZMJQESA-N
XLogP1.65
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.65
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

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453
4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 126375599
3-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4775983
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126376306
2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2277435
(5E)-1-(furan-2-ylmethyl)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6290166
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 4621235
5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3902333
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378026
(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 124551152
1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3850166
2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 6045118

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6044099) is (5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1cccc(O)c1.
What is the InChIKey of (5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is UCIDIWBFDXUYSE-MDWZMJQESA-N. The full InChI is InChI=1S/C16H12N2O5/c19-11-4-1-3-10(7-11)8-13-14(20)17-16(22)18(15(13)21)9-12-5-2-6-23-12/h1-8,19H,9H2,(H,17,20,22)/b13-8+.
What are the key properties of (5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 312.28 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6044099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).