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

C25H19Cl2N3O4 — CID 4681227

IUPAC2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)NN(c4ccccc4)C3=O)cc2Cl)cc1
InChIInChI=1S/C25H19Cl2N3O4/c1-15-7-9-17(10-8-15)28-22(31)14-34-23-20(26)12-16(13-21(23)27)11-19-24(32)29-30(25(19)33)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,28,31)(H,29,32)
InChIKeyMMASLQRYCVUYDO-UHFFFAOYSA-N
MW496.35 g/mol
LogP4.78
Rot. Bonds6

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

2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 4681227) has the molecular formula C25H19Cl2N3O4 and a molecular weight of 496.35 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID4681227
Molecular FormulaC25H19Cl2N3O4
Molecular Weight496.35 g/mol
Exact Mass495.08
IUPAC Name2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)NN(c4ccccc4)C3=O)cc2Cl)cc1
InChIInChI=1S/C25H19Cl2N3O4/c1-15-7-9-17(10-8-15)28-22(31)14-34-23-20(26)12-16(13-21(23)27)11-19-24(32)29-30(25(19)33)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,28,31)(H,29,32)
InChIKeyMMASLQRYCVUYDO-UHFFFAOYSA-N
XLogP4.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 54.78
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

(4Z)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6102986
N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126413353
2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 6082185
2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126405459
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4555314
4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3257386
2-[2,6-dichloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126260679
(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 124552017
2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126230006
4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3651387
N-(4-chlorophenyl)-2-[2,6-dichloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126224312
propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4568773

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 4681227) is 2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)NN(c4ccccc4)C3=O)cc2Cl)cc1.
What is the InChIKey of 2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is MMASLQRYCVUYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4/c1-15-7-9-17(10-8-15)28-22(31)14-34-23-20(26)12-16(13-21(23)27)11-19-24(32)29-30(25(19)33)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,28,31)(H,29,32).
What are the key properties of 2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 496.35 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4681227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).