2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide

C25H19BrClN3O4 — CID 126404052

IUPAC2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1c(Br)cc(Cl)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C25H19BrClN3O4/c1-15-7-5-6-10-21(15)28-22(31)14-34-23-16(11-17(27)13-20(23)26)12-19-24(32)29-30(25(19)33)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,28,31)(H,29,32)/b19-12-
InChIKeyJFWXUABKFWVHAS-UNOMPAQXSA-N
MW540.80 g/mol
LogP4.89
Rot. Bonds6

About 2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide

2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126404052) has the molecular formula C25H19BrClN3O4 and a molecular weight of 540.80 g/mol. Its IUPAC name is 2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126404052
Molecular FormulaC25H19BrClN3O4
Molecular Weight540.80 g/mol
Exact Mass539.02
IUPAC Name2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1c(Br)cc(Cl)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C25H19BrClN3O4/c1-15-7-5-6-10-21(15)28-22(31)14-34-23-16(11-17(27)13-20(23)26)12-19-24(32)29-30(25(19)33)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,28,31)(H,29,32)/b19-12-
InChIKeyJFWXUABKFWVHAS-UNOMPAQXSA-N
XLogP4.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.80
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126268465
2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 6082185
4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3521081
(4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404206
2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4681227
2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126413056
methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126279665
propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4568773
2-[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126257872
2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126268113
N-(2-chlorophenyl)-2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126264884
2-[2-bromo-6-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide
CID 126299987

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126404052) is 2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1c(Br)cc(Cl)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is JFWXUABKFWVHAS-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H19BrClN3O4/c1-15-7-5-6-10-21(15)28-22(31)14-34-23-16(11-17(27)13-20(23)26)12-19-24(32)29-30(25(19)33)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,28,31)(H,29,32)/b19-12-.
What are the key properties of 2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 540.80 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126404052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).