4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H13BrN2O5 — CID 41017298

IUPAC4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=N\NC(=O)c3cc4cc(Br)ccc4o3)o2)cc1
InChIInChI=1S/C21H13BrN2O5/c22-15-5-7-18-14(9-15)10-19(29-18)20(25)24-23-11-16-6-8-17(28-16)12-1-3-13(4-2-12)21(26)27/h1-11H,(H,24,25)(H,26,27)/b23-11-
InChIKeyZKJCNWCTUXXVKJ-KSEXSDGBSA-N
MW453.25 g/mol
LogP4.92
Rot. Bonds5

About 4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 41017298) has the molecular formula C21H13BrN2O5 and a molecular weight of 453.25 g/mol. Its IUPAC name is 4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID41017298
Molecular FormulaC21H13BrN2O5
Molecular Weight453.25 g/mol
Exact Mass452.00
IUPAC Name4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=N\NC(=O)c3cc4cc(Br)ccc4o3)o2)cc1
InChIInChI=1S/C21H13BrN2O5/c22-15-5-7-18-14(9-15)10-19(29-18)20(25)24-23-11-16-6-8-17(28-16)12-1-3-13(4-2-12)21(26)27/h1-11H,(H,24,25)(H,26,27)/b23-11-
InChIKeyZKJCNWCTUXXVKJ-KSEXSDGBSA-N
XLogP4.92
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.25
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 96892435
N-[(Z)-[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
CID 21376056
4-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5396321
5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126022126
4-[5-[(E)-(acetylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 17389017
4-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 772353
5-bromo-N-[(E)-(3-bromophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96838256
5-ethoxy-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126194311
4-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]benzoic acid
CID 5427120
4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 4060449
5-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 136765272
4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126364419

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 41017298) is 4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(/C=N\NC(=O)c3cc4cc(Br)ccc4o3)o2)cc1.
What is the InChIKey of 4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is ZKJCNWCTUXXVKJ-KSEXSDGBSA-N. The full InChI is InChI=1S/C21H13BrN2O5/c22-15-5-7-18-14(9-15)10-19(29-18)20(25)24-23-11-16-6-8-17(28-16)12-1-3-13(4-2-12)21(26)27/h1-11H,(H,24,25)(H,26,27)/b23-11-.
What are the key properties of 4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 453.25 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 41017298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).