2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide

C22H17I2N3O5 — CID 126260380

IUPAC2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESC#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1I
InChIInChI=1S/C22H17I2N3O5/c1-3-8-32-20-14(23)9-13(10-15(20)24)11-17-21(29)27(22(30)26-17)12-19(28)25-16-6-4-5-7-18(16)31-2/h1,4-7,9-11H,8,12H2,2H3,(H,25,28)(H,26,30)/b17-11+
InChIKeyVZTKHXOQCJFOHK-GZTJUZNOSA-N
MW657.20 g/mol
LogP3.45
Rot. Bonds7

About 2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide

2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 126260380) has the molecular formula C22H17I2N3O5 and a molecular weight of 657.20 g/mol. Its IUPAC name is 2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID126260380
Molecular FormulaC22H17I2N3O5
Molecular Weight657.20 g/mol
Exact Mass656.93
IUPAC Name2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESC#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1I
InChIInChI=1S/C22H17I2N3O5/c1-3-8-32-20-14(23)9-13(10-15(20)24)11-17-21(29)27(22(30)26-17)12-19(28)25-16-6-4-5-7-18(16)31-2/h1,4-7,9-11H,8,12H2,2H3,(H,25,28)(H,26,30)/b17-11+
InChIKeyVZTKHXOQCJFOHK-GZTJUZNOSA-N
XLogP3.45
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.20
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126236343
ethyl 2-[2,6-diiodo-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126238570
2-[(4E)-4-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126247579
2-[(4E)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126238624
2-[(4E)-4-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126237544
2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126251179
2-[(4E)-4-[[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126236989
2-[2,6-dichloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126234998
2-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126244729
2-[(4E)-4-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126242659
2-[(4E)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126247045
N-(2-methoxyphenyl)-2-[4-[(2-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4654642

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (CID 126260380) is 2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1I.
What is the InChIKey of 2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is VZTKHXOQCJFOHK-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H17I2N3O5/c1-3-8-32-20-14(23)9-13(10-15(20)24)11-17-21(29)27(22(30)26-17)12-19(28)25-16-6-4-5-7-18(16)31-2/h1,4-7,9-11H,8,12H2,2H3,(H,25,28)(H,26,30)/b17-11+.
What are the key properties of 2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?
2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 657.20 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126260380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).