methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C19H16BrN3O7 — CID 6249787

IUPACmethyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OCC(N)=O)C2=O)o1
InChIInChI=1S/C19H16BrN3O7/c1-28-18(26)15-5-3-12(30-15)8-23-17(25)13(22-19(23)27)7-10-6-11(20)2-4-14(10)29-9-16(21)24/h2-7H,8-9H2,1H3,(H2,21,24)(H,22,27)/b13-7-
InChIKeyOPZPBHHDMAXJOQ-QPEQYQDCSA-N
MW478.26 g/mol
LogP1.79
Rot. Bonds7

About methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 6249787) has the molecular formula C19H16BrN3O7 and a molecular weight of 478.26 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID6249787
Molecular FormulaC19H16BrN3O7
Molecular Weight478.26 g/mol
Exact Mass477.02
IUPAC Namemethyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OCC(N)=O)C2=O)o1
InChIInChI=1S/C19H16BrN3O7/c1-28-18(26)15-5-3-12(30-15)8-23-17(25)13(22-19(23)27)7-10-6-11(20)2-4-14(10)29-9-16(21)24/h2-7H,8-9H2,1H3,(H2,21,24)(H,22,27)/b13-7-
InChIKeyOPZPBHHDMAXJOQ-QPEQYQDCSA-N
XLogP1.79
TPSA141.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
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-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

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-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126402544
methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126414777
methyl 5-[[(4Z)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124551484
methyl 5-[[4-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3720265
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-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126415048
methyl 5-[[(4E)-4-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404323
(2S)-2-[4-bromo-2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
CID 126403585
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-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 5145371
methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403695

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 6249787) is methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OCC(N)=O)C2=O)o1.
What is the InChIKey of methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is OPZPBHHDMAXJOQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H16BrN3O7/c1-28-18(26)15-5-3-12(30-15)8-23-17(25)13(22-19(23)27)7-10-6-11(20)2-4-14(10)29-9-16(21)24/h2-7H,8-9H2,1H3,(H2,21,24)(H,22,27)/b13-7-.
What are the key properties of methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 478.26 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4Z)-4-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 6249787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).