methyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate

C20H16BrClN2O5 — CID 3592497

IUPACmethyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)NC(=Cc2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O
InChIInChI=1S/C20H16BrClN2O5/c1-28-18(25)10-24-19(26)16(23-20(24)27)9-12-6-7-17(14(21)8-12)29-11-13-4-2-3-5-15(13)22/h2-9H,10-11H2,1H3,(H,23,27)
InChIKeyJWYNOOSDRDVJOH-UHFFFAOYSA-N
MW479.71 g/mol
LogP3.75
Rot. Bonds6

About methyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate

methyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 3592497) has the molecular formula C20H16BrClN2O5 and a molecular weight of 479.71 g/mol. Its IUPAC name is methyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID3592497
Molecular FormulaC20H16BrClN2O5
Molecular Weight479.71 g/mol
Exact Mass477.99
IUPAC Namemethyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)NC(=Cc2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O
InChIInChI=1S/C20H16BrClN2O5/c1-28-18(25)10-24-19(26)16(23-20(24)27)9-12-6-7-17(14(21)8-12)29-11-13-4-2-3-5-15(13)22/h2-9H,10-11H2,1H3,(H,23,27)
InChIKeyJWYNOOSDRDVJOH-UHFFFAOYSA-N
XLogP3.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.71
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(4E)-4-[(3-chloro-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6490231
2-[(4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126250511
2-[(4Z)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126248506
2-[(4E)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126242164
methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 4008187
methyl 2-[5-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1326582
methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177866
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126179400
2-[(4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126243712
methyl 2-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6490196
methyl 2-[4-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 4017494
2-[(4E)-4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126238903

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate (CID 3592497) is methyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate is COC(=O)CN1C(=O)NC(=Cc2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O.
What is the InChIKey of methyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is JWYNOOSDRDVJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O5/c1-28-18(25)10-24-19(26)16(23-20(24)27)9-12-6-7-17(14(21)8-12)29-11-13-4-2-3-5-15(13)22/h2-9H,10-11H2,1H3,(H,23,27).
What are the key properties of methyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
methyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 479.71 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 3592497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).