2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate

C19H15N2O8- — CID 2277435

IUPAC2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCC(=O)[O-]
InChIInChI=1S/C19H16N2O8/c1-27-15-8-11(4-5-14(15)29-10-16(22)23)7-13-17(24)20-19(26)21(18(13)25)9-12-3-2-6-28-12/h2-8H,9-10H2,1H3,(H,22,23)(H,20,24,26)/p-1/b13-7-
InChIKeyWIJIZQOTOUBYQI-QPEQYQDCSA-M
MW399.34 g/mol
LogP0.08
Rot. Bonds7

About 2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate

2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 2277435) has the molecular formula C19H15N2O8- and a molecular weight of 399.34 g/mol. Its IUPAC name is 2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID2277435
Molecular FormulaC19H15N2O8-
Molecular Weight399.34 g/mol
Exact Mass399.08
IUPAC Name2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCC(=O)[O-]
InChIInChI=1S/C19H16N2O8/c1-27-15-8-11(4-5-14(15)29-10-16(22)23)7-13-17(24)20-19(26)21(18(13)25)9-12-3-2-6-28-12/h2-8H,9-10H2,1H3,(H,22,23)(H,20,24,26)/p-1/b13-7-
InChIKeyWIJIZQOTOUBYQI-QPEQYQDCSA-M
XLogP0.08
TPSA138.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378026
5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3902333
5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3784515
1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3850166
ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126378828
5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3355504
(5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044099
(5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6089705
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 6174673
5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3976695
4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 126375599

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of 2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate (CID 2277435) is 2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for 2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for 2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate is COc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is WIJIZQOTOUBYQI-QPEQYQDCSA-M. The full InChI is InChI=1S/C19H16N2O8/c1-27-15-8-11(4-5-14(15)29-10-16(22)23)7-13-17(24)20-19(26)21(18(13)25)9-12-3-2-6-28-12/h2-8H,9-10H2,1H3,(H,22,23)(H,20,24,26)/p-1/b13-7-.
What are the key properties of 2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 399.34 g/mol, XLogP of 0.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 2277435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).