4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid

C25H19ClN2O6 — CID 6052468

IUPAC4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(Cl)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H19ClN2O6/c1-33-21-13-18(26)11-17(22(21)34-14-15-7-9-16(10-8-15)25(31)32)12-20-23(29)27-28(24(20)30)19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,27,29)(H,31,32)/b20-12+
InChIKeyDYULJNXSMQUIQA-UDWIEESQSA-N
MW478.89 g/mol
LogP4.09
Rot. Bonds7

About 4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 6052468) has the molecular formula C25H19ClN2O6 and a molecular weight of 478.89 g/mol. Its IUPAC name is 4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID6052468
Molecular FormulaC25H19ClN2O6
Molecular Weight478.89 g/mol
Exact Mass478.09
IUPAC Name4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(Cl)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H19ClN2O6/c1-33-21-13-18(26)11-17(22(21)34-14-15-7-9-16(10-8-15)25(31)32)12-20-23(29)27-28(24(20)30)19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,27,29)(H,31,32)/b20-12+
InChIKeyDYULJNXSMQUIQA-UDWIEESQSA-N
XLogP4.09
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 54.09
H-Bond Donors ≤ 52
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

4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 4263112
4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3658943
4-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3469074
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413859
3-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124550422
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3952634
2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
CID 4560575
(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 877782
3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126406065
2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 6082185
(4E)-4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6188383
4-[[5-(dimethylamino)-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3911822

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 6052468) is 4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(Cl)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is DYULJNXSMQUIQA-UDWIEESQSA-N. The full InChI is InChI=1S/C25H19ClN2O6/c1-33-21-13-18(26)11-17(22(21)34-14-15-7-9-16(10-8-15)25(31)32)12-20-23(29)27-28(24(20)30)19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,27,29)(H,31,32)/b20-12+.
What are the key properties of 4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 478.89 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 6052468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).