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

C21H13BrN2O5 — CID 98454989

IUPAC4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C21H13BrN2O5/c22-14-5-7-15(8-6-14)24-20(26)17(19(25)23-24)11-16-9-10-18(29-16)12-1-3-13(4-2-12)21(27)28/h1-11H,(H,23,25)(H,27,28)/b17-11+
InChIKeyWWIAMJLCDVVSRD-GZTJUZNOSA-N
MW453.25 g/mol
LogP3.87
Rot. Bonds4

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

4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 98454989) has the molecular formula C21H13BrN2O5 and a molecular weight of 453.25 g/mol. Its IUPAC name is 4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID98454989
Molecular FormulaC21H13BrN2O5
Molecular Weight453.25 g/mol
Exact Mass452.00
IUPAC Name4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C21H13BrN2O5/c22-14-5-7-15(8-6-14)24-20(26)17(19(25)23-24)11-16-9-10-18(29-16)12-1-3-13(4-2-12)21(27)28/h1-11H,(H,23,25)(H,27,28)/b17-11+
InChIKeyWWIAMJLCDVVSRD-GZTJUZNOSA-N
XLogP3.87
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.25
LogP ≤ 53.87
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

4-[5-[(E)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6367665
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1371910
3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3892066
1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 880464
propan-2-yl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1108403
ethyl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1016221
propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1007559
ethyl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1007557
2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 92898695
ethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1108388
5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 4216564
methyl 4-[4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 3898381

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 98454989) is 4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is WWIAMJLCDVVSRD-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H13BrN2O5/c22-14-5-7-15(8-6-14)24-20(26)17(19(25)23-24)11-16-9-10-18(29-16)12-1-3-13(4-2-12)21(27)28/h1-11H,(H,23,25)(H,27,28)/b17-11+.
What are the key properties of 4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 453.25 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 98454989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).