2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

C23H22BrN3O5 — CID 2584034

IUPAC2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
SMILESC=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC
InChIInChI=1S/C23H22BrN3O5/c1-4-9-32-20-12-17(24)15(11-19(20)31-3)10-18-22(29)27(23(30)26-18)13-21(28)25-16-7-5-14(2)6-8-16/h4-8,10-12H,1,9,13H2,2-3H3,(H,25,28)(H,26,30)/b18-10+
InChIKeyBCFCHNKHVCPDCD-VCHYOVAHSA-N
MW500.35 g/mol
LogP3.86
Rot. Bonds8

About 2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 2584034) has the molecular formula C23H22BrN3O5 and a molecular weight of 500.35 g/mol. Its IUPAC name is 2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID2584034
Molecular FormulaC23H22BrN3O5
Molecular Weight500.35 g/mol
Exact Mass499.07
IUPAC Name2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
SMILESC=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC
InChIInChI=1S/C23H22BrN3O5/c1-4-9-32-20-12-17(24)15(11-19(20)31-3)10-18-22(29)27(23(30)26-18)13-21(28)25-16-7-5-14(2)6-8-16/h4-8,10-12H,1,9,13H2,2-3H3,(H,25,28)(H,26,30)/b18-10+
InChIKeyBCFCHNKHVCPDCD-VCHYOVAHSA-N
XLogP3.86
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126022948
2-[(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126030684
2-[5-bromo-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126113956
2-[(4Z)-4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 21216061
2-[(4E)-4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126101768
2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126232036
2-[(4E)-4-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126101650
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126227883
2-[(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126241416
2-[5-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126235383
2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1229226
2-[(4E)-4-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126257337

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (CID 2584034) is 2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC.
What is the InChIKey of 2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is BCFCHNKHVCPDCD-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H22BrN3O5/c1-4-9-32-20-12-17(24)15(11-19(20)31-3)10-18-22(29)27(23(30)26-18)13-21(28)25-16-7-5-14(2)6-8-16/h4-8,10-12H,1,9,13H2,2-3H3,(H,25,28)(H,26,30)/b18-10+.
What are the key properties of 2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 500.35 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2584034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).