[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate

C27H24N2O8 — CID 126414999

IUPAC[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H24N2O8/c1-33-21-13-16(12-19-25(30)28-29(26(19)31)18-8-6-5-7-9-18)10-11-20(21)37-27(32)17-14-22(34-2)24(36-4)23(15-17)35-3/h5-15H,1-4H3,(H,28,30)/b19-12-
InChIKeyZHPSIYJUZHESHR-UNOMPAQXSA-N
MW504.50 g/mol
LogP3.40
Rot. Bonds8

About [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate

[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126414999) has the molecular formula C27H24N2O8 and a molecular weight of 504.50 g/mol. Its IUPAC name is [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
PubChem CID126414999
Molecular FormulaC27H24N2O8
Molecular Weight504.50 g/mol
Exact Mass504.15
IUPAC Name[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H24N2O8/c1-33-21-13-16(12-19-25(30)28-29(26(19)31)18-8-6-5-7-9-18)10-11-20(21)37-27(32)17-14-22(34-2)24(36-4)23(15-17)35-3/h5-15H,1-4H3,(H,28,30)/b19-12-
InChIKeyZHPSIYJUZHESHR-UNOMPAQXSA-N
XLogP3.40
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1256171
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 3369725
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 7300955
[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1049047
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 23102414
ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 134612750
(4E)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989534
(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 50873089
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 5197652
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 6045995

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (CID 126414999) is [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is ZHPSIYJUZHESHR-UNOMPAQXSA-N. The full InChI is InChI=1S/C27H24N2O8/c1-33-21-13-16(12-19-25(30)28-29(26(19)31)18-8-6-5-7-9-18)10-11-20(21)37-27(32)17-14-22(34-2)24(36-4)23(15-17)35-3/h5-15H,1-4H3,(H,28,30)/b19-12-.
What are the key properties of [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 504.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126414999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).