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

C21H21BrN2O7 — CID 3720265

IUPACmethyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCCOc1cc(OCC)c(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br
InChIInChI=1S/C21H21BrN2O7/c1-4-29-17-10-18(30-5-2)14(22)8-12(17)9-15-19(25)24(21(27)23-15)11-13-6-7-16(31-13)20(26)28-3/h6-10H,4-5,11H2,1-3H3,(H,23,27)
InChIKeyYWHMGXHNXNZNDM-UHFFFAOYSA-N
MW493.31 g/mol
LogP3.72
Rot. Bonds8

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

methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 3720265) has the molecular formula C21H21BrN2O7 and a molecular weight of 493.31 g/mol. Its IUPAC name is methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID3720265
Molecular FormulaC21H21BrN2O7
Molecular Weight493.31 g/mol
Exact Mass492.05
IUPAC Namemethyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCCOc1cc(OCC)c(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br
InChIInChI=1S/C21H21BrN2O7/c1-4-29-17-10-18(30-5-2)14(22)8-12(17)9-15-19(25)24(21(27)23-15)11-13-6-7-16(31-13)20(26)28-3/h6-10H,4-5,11H2,1-3H3,(H,23,27)
InChIKeyYWHMGXHNXNZNDM-UHFFFAOYSA-N
XLogP3.72
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.31
LogP ≤ 53.72
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'}

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Related Compounds

methyl 5-[[(4Z)-4-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404601
methyl 5-[[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392494
methyl 5-[[(4Z)-4-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403528
2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 3599062
methyl 5-[[(4Z)-4-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124548429
methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3939747
methyl 5-[[(4Z)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124551484
methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6249787
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-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126402544
methyl 5-[[(4Z)-4-[[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124549546
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 3720265) is methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is CCOc1cc(OCC)c(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br.
What is the InChIKey of methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is YWHMGXHNXNZNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O7/c1-4-29-17-10-18(30-5-2)14(22)8-12(17)9-15-19(25)24(21(27)23-15)11-13-6-7-16(31-13)20(26)28-3/h6-10H,4-5,11H2,1-3H3,(H,23,27).
What are the key properties of methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 493.31 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3720265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).