2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide

C25H19BrClN3O5 — CID 126124469

IUPAC2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C25H19BrClN3O5/c1-34-21-11-15(10-20-24(32)30(25(33)29-20)18-9-5-6-16(27)12-18)19(26)13-22(21)35-14-23(31)28-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,28,31)(H,29,33)/b20-10+
InChIKeyPBXOABHNDQQGLL-KEBDBYFISA-N
MW556.80 g/mol
LogP5.23
Rot. Bonds7

About 2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide

2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126124469) has the molecular formula C25H19BrClN3O5 and a molecular weight of 556.80 g/mol. Its IUPAC name is 2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
PubChem CID126124469
Molecular FormulaC25H19BrClN3O5
Molecular Weight556.80 g/mol
Exact Mass555.02
IUPAC Name2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C25H19BrClN3O5/c1-34-21-11-15(10-20-24(32)30(25(33)29-20)18-9-5-6-16(27)12-18)19(26)13-22(21)35-14-23(31)28-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,28,31)(H,29,33)/b20-10+
InChIKeyPBXOABHNDQQGLL-KEBDBYFISA-N
XLogP5.23
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 55.23
H-Bond Donors ≤ 52
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-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 21234076
2-[5-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126235383
2-[5-bromo-4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 2190358
methyl 2-[5-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126181228
2-[2-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 1003555
(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 126099184
2-[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126173692
2-[5-bromo-2-methoxy-4-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126113956
5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 3408548
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126176026
2-[5-bromo-4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 57365578
2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126239863

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide (CID 126124469) is 2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide is COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?
The InChIKey is PBXOABHNDQQGLL-KEBDBYFISA-N. The full InChI is InChI=1S/C25H19BrClN3O5/c1-34-21-11-15(10-20-24(32)30(25(33)29-20)18-9-5-6-16(27)12-18)19(26)13-22(21)35-14-23(31)28-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,28,31)(H,29,33)/b20-10+.
What are the key properties of 2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?
2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 556.80 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126124469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).