methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C20H19BrN2O7 — CID 3939747

IUPACmethyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCCOc1c(Br)cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC
InChIInChI=1S/C20H19BrN2O7/c1-4-29-17-13(21)7-11(9-16(17)27-2)8-14-18(24)23(20(26)22-14)10-12-5-6-15(30-12)19(25)28-3/h5-9H,4,10H2,1-3H3,(H,22,26)
InChIKeyXCWZSPIORFNBBX-UHFFFAOYSA-N
MW479.28 g/mol
LogP3.33
Rot. Bonds7

About methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 3939747) has the molecular formula C20H19BrN2O7 and a molecular weight of 479.28 g/mol. Its IUPAC name is methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID3939747
Molecular FormulaC20H19BrN2O7
Molecular Weight479.28 g/mol
Exact Mass478.04
IUPAC Namemethyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCCOc1c(Br)cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC
InChIInChI=1S/C20H19BrN2O7/c1-4-29-17-13(21)7-11(9-16(17)27-2)8-14-18(24)23(20(26)22-14)10-12-5-6-15(30-12)19(25)28-3/h5-9H,4,10H2,1-3H3,(H,22,26)
InChIKeyXCWZSPIORFNBBX-UHFFFAOYSA-N
XLogP3.33
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405081
methyl 5-[[(4Z)-4-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404316
methyl 5-[[(4Z)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404208
methyl 5-[[(4Z)-4-[[3-bromo-5-ethoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126407080
methyl 5-[[(4Z)-4-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404369
methyl 5-[[(4Z)-4-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405793
methyl 5-[[(4Z)-4-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124548429
methyl 5-[[5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5032967
methyl 5-[[(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405924
methyl 5-[[(4Z)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126402592
methyl 5-[[(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404092
methyl 5-[[(4Z)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124551484

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 3939747) is methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is CCOc1c(Br)cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC.
What is the InChIKey of methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is XCWZSPIORFNBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O7/c1-4-29-17-13(21)7-11(9-16(17)27-2)8-14-18(24)23(20(26)22-14)10-12-5-6-15(30-12)19(25)28-3/h5-9H,4,10H2,1-3H3,(H,22,26).
What are the key properties of methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 479.28 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3939747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).