methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C21H19N3O10 — CID 124549307

IUPACmethyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3O[C@@H](C)C(=O)OC)C2=O)o1
InChIInChI=1S/C21H19N3O10/c1-11(19(26)31-2)33-17-12(5-4-6-15(17)24(29)30)9-14-18(25)23(21(28)22-14)10-13-7-8-16(34-13)20(27)32-3/h4-9,11H,10H2,1-3H3,(H,22,28)/b14-9-/t11-/m0/s1
InChIKeyQQKHQJFIZBWCTQ-HOXUKUGESA-N
MW473.39 g/mol
LogP2.01
Rot. Bonds8

About methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 124549307) has the molecular formula C21H19N3O10 and a molecular weight of 473.39 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID124549307
Molecular FormulaC21H19N3O10
Molecular Weight473.39 g/mol
Exact Mass473.11
IUPAC Namemethyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3O[C@@H](C)C(=O)OC)C2=O)o1
InChIInChI=1S/C21H19N3O10/c1-11(19(26)31-2)33-17-12(5-4-6-15(17)24(29)30)9-14-18(25)23(21(28)22-14)10-13-7-8-16(34-13)20(27)32-3/h4-9,11H,10H2,1-3H3,(H,22,28)/b14-9-/t11-/m0/s1
InChIKeyQQKHQJFIZBWCTQ-HOXUKUGESA-N
XLogP2.01
TPSA167.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-[[2-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4655588
methyl 5-[[(4Z)-4-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403574
methyl 5-[[(4Z)-4-[[2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6178383
methyl 5-[[(4Z)-4-[[2-[2-(4-methylanilino)-2-oxoethoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126407628
methyl 5-[[(4Z)-4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126411868
methyl 5-[[4-[[5-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4046421
methyl 5-[[(4Z)-4-[[5-chloro-2-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124552406
methyl 5-[[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403594
methyl 5-[[(4Z)-4-[[2-bromo-5-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404629
methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6281480
methyl 5-[[(4Z)-4-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6077116
methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 5138938

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 124549307) is methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3O[C@@H](C)C(=O)OC)C2=O)o1.
What is the InChIKey of methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is QQKHQJFIZBWCTQ-HOXUKUGESA-N. The full InChI is InChI=1S/C21H19N3O10/c1-11(19(26)31-2)33-17-12(5-4-6-15(17)24(29)30)9-14-18(25)23(21(28)22-14)10-13-7-8-16(34-13)20(27)32-3/h4-9,11H,10H2,1-3H3,(H,22,28)/b14-9-/t11-/m0/s1.
What are the key properties of methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 473.39 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4Z)-4-[[2-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 124549307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).