propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate

C21H18BrClN2O5 — CID 4568773

IUPACpropan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1c(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1Br
InChIInChI=1S/C21H18BrClN2O5/c1-12(2)30-18(26)11-29-19-16(22)9-13(10-17(19)23)8-15-20(27)24-25(21(15)28)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyRFQAEXRDOIIWOO-UHFFFAOYSA-N
MW493.74 g/mol
LogP3.89
Rot. Bonds6

About propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate

propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate (PubChem CID 4568773) has the molecular formula C21H18BrClN2O5 and a molecular weight of 493.74 g/mol. Its IUPAC name is propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
PubChem CID4568773
Molecular FormulaC21H18BrClN2O5
Molecular Weight493.74 g/mol
Exact Mass492.01
IUPAC Namepropan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1c(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1Br
InChIInChI=1S/C21H18BrClN2O5/c1-12(2)30-18(26)11-29-19-16(22)9-13(10-17(19)23)8-15-20(27)24-25(21(15)28)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyRFQAEXRDOIIWOO-UHFFFAOYSA-N
XLogP3.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.74
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
CID 4541902
propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 124551368
(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 124552017
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3521081
2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4681227
ethyl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 3951825
4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3257386
4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3619125
3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126404196
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
(4Z)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6102986

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate (CID 4568773) is propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate is CC(C)OC(=O)COc1c(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1Br.
What is the InChIKey of propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate?
The InChIKey is RFQAEXRDOIIWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2O5/c1-12(2)30-18(26)11-29-19-16(22)9-13(10-17(19)23)8-15-20(27)24-25(21(15)28)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,24,27).
What are the key properties of propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate?
propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 493.74 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 4568773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).