methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C21H21IN2O6 — CID 126402766

IUPACmethyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(C)(C)C)c(I)c3)C2=O)o1
InChIInChI=1S/C21H21IN2O6/c1-21(2,3)30-16-7-5-12(9-14(16)22)10-15-18(25)24(20(27)23-15)11-13-6-8-17(29-13)19(26)28-4/h5-10H,11H2,1-4H3,(H,23,27)/b15-10-
InChIKeyBZXGXULHYKDGPK-GDNBJRDFSA-N
MW524.31 g/mol
LogP3.94
Rot. Bonds5

About methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126402766) has the molecular formula C21H21IN2O6 and a molecular weight of 524.31 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID126402766
Molecular FormulaC21H21IN2O6
Molecular Weight524.31 g/mol
Exact Mass524.04
IUPAC Namemethyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(C)(C)C)c(I)c3)C2=O)o1
InChIInChI=1S/C21H21IN2O6/c1-21(2,3)30-16-7-5-12(9-14(16)22)10-15-18(25)24(20(27)23-15)11-13-6-8-17(29-13)19(26)28-4/h5-10H,11H2,1-4H3,(H,23,27)/b15-10-
InChIKeyBZXGXULHYKDGPK-GDNBJRDFSA-N
XLogP3.94
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(4Z)-4-[[3-iodo-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404222
methyl 5-[[4-[(3-chloro-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3909367
methyl 5-[[(4Z)-4-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126407836
methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3954499
methyl 5-[[4-[[3-chloro-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4568776
methyl 5-[[4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3948812
methyl 5-[[(4Z)-4-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126414778
methyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3539229
methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4317774
methyl 5-[[(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404830
methyl 5-[[4-[(4-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3940164
methyl 5-[[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404393

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126402766) is methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(C)(C)C)c(I)c3)C2=O)o1.
What is the InChIKey of methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is BZXGXULHYKDGPK-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H21IN2O6/c1-21(2,3)30-16-7-5-12(9-14(16)22)10-15-18(25)24(20(27)23-15)11-13-6-8-17(29-13)19(26)28-4/h5-10H,11H2,1-4H3,(H,23,27)/b15-10-.
What are the key properties of methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 524.31 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126402766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).