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

C21H13BrN2O5 — CID 1336054

IUPAC2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C1NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C21H13BrN2O5/c22-12-4-3-5-13(10-12)24-20(26)17(19(25)23-24)11-14-8-9-18(29-14)15-6-1-2-7-16(15)21(27)28/h1-11H,(H,23,25)(H,27,28)/b17-11+
InChIKeyMDWJKALCGGIXQQ-GZTJUZNOSA-N
MW453.25 g/mol
LogP3.87
Rot. Bonds4

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

2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 1336054) has the molecular formula C21H13BrN2O5 and a molecular weight of 453.25 g/mol. Its IUPAC name is 2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID1336054
Molecular FormulaC21H13BrN2O5
Molecular Weight453.25 g/mol
Exact Mass452.00
IUPAC Name2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C1NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C21H13BrN2O5/c22-12-4-3-5-13(10-12)24-20(26)17(19(25)23-24)11-14-8-9-18(29-14)15-6-1-2-7-16(15)21(27)28/h1-11H,(H,23,25)(H,27,28)/b17-11+
InChIKeyMDWJKALCGGIXQQ-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

5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1307523
2-[5-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 73253725
(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317985
5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 4216564
1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 1105582
2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 3525379
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1371910
(4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1342993
(4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6051669
4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 98454989
2-[5-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 99902074
2-[5-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126256229

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 1336054) is 2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is O=C1NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is MDWJKALCGGIXQQ-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H13BrN2O5/c22-12-4-3-5-13(10-12)24-20(26)17(19(25)23-24)11-14-8-9-18(29-14)15-6-1-2-7-16(15)21(27)28/h1-11H,(H,23,25)(H,27,28)/b17-11+.
What are the key properties of 2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[(E)-[1-(3-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 2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1336054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).