5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

C22H15BrN2O5 — CID 1307523

IUPAC5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1cccc(N2NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4C(=O)O)o3)C2=O)c1
InChIInChI=1S/C22H15BrN2O5/c1-12-3-2-4-14(9-12)25-21(27)18(20(26)24-25)11-15-6-8-19(30-15)16-7-5-13(23)10-17(16)22(28)29/h2-11H,1H3,(H,24,26)(H,28,29)
InChIKeyIUVKRFZCARUSNH-UHFFFAOYSA-N
MW467.28 g/mol
LogP4.18
Rot. Bonds4

About 5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 1307523) has the molecular formula C22H15BrN2O5 and a molecular weight of 467.28 g/mol. Its IUPAC name is 5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID1307523
Molecular FormulaC22H15BrN2O5
Molecular Weight467.28 g/mol
Exact Mass466.02
IUPAC Name5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1cccc(N2NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4C(=O)O)o3)C2=O)c1
InChIInChI=1S/C22H15BrN2O5/c1-12-3-2-4-14(9-12)25-21(27)18(20(26)24-25)11-15-6-8-19(30-15)16-7-5-13(23)10-17(16)22(28)29/h2-11H,1H3,(H,24,26)(H,28,29)
InChIKeyIUVKRFZCARUSNH-UHFFFAOYSA-N
XLogP4.18
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.28
LogP ≤ 54.18
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-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1336054
5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 4216564
2-[5-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 73253725
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1371910
5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 21214203
2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 92898695
4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 98454989
(4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1342993
(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50872672
5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 1337217
(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317985
3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 71820251

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 1307523) is 5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is Cc1cccc(N2NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4C(=O)O)o3)C2=O)c1.
What is the InChIKey of 5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is IUVKRFZCARUSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O5/c1-12-3-2-4-14(9-12)25-21(27)18(20(26)24-25)11-15-6-8-19(30-15)16-7-5-13(23)10-17(16)22(28)29/h2-11H,1H3,(H,24,26)(H,28,29).
What are the key properties of 5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 467.28 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1307523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).