4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

C19H13BrN2O5 — CID 96892435

IUPAC4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=N/NC(=O)c3cc(Br)ccc3O)o2)cc1
InChIInChI=1S/C19H13BrN2O5/c20-13-5-7-16(23)15(9-13)18(24)22-21-10-14-6-8-17(27-14)11-1-3-12(4-2-11)19(25)26/h1-10,23H,(H,22,24)(H,25,26)/b21-10+
InChIKeyHRYLPPPONNYTHJ-UFFVCSGVSA-N
MW429.23 g/mol
LogP3.88
Rot. Bonds5

About 4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 96892435) has the molecular formula C19H13BrN2O5 and a molecular weight of 429.23 g/mol. Its IUPAC name is 4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID96892435
Molecular FormulaC19H13BrN2O5
Molecular Weight429.23 g/mol
Exact Mass428.00
IUPAC Name4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=N/NC(=O)c3cc(Br)ccc3O)o2)cc1
InChIInChI=1S/C19H13BrN2O5/c20-13-5-7-16(23)15(9-13)18(24)22-21-10-14-6-8-17(27-14)11-1-3-12(4-2-11)19(25)26/h1-10,23H,(H,22,24)(H,25,26)/b21-10+
InChIKeyHRYLPPPONNYTHJ-UFFVCSGVSA-N
XLogP3.88
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.23
LogP ≤ 53.88
H-Bond Donors ≤ 53
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

5-bromo-N-[(Z)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-hydroxybenzamide
CID 126148387
4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 41017298
5-bromo-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2-hydroxybenzamide
CID 96892276
methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98089013
5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 96869284
5-bromo-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-hydroxybenzamide
CID 21370754
4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 4060449
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
2-bromo-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]benzamide
CID 41300906
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126398281
5-bromo-N-(furan-2-ylmethylideneamino)-2-hydroxybenzamide
CID 767297

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 96892435) is 4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(/C=N/NC(=O)c3cc(Br)ccc3O)o2)cc1.
What is the InChIKey of 4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is HRYLPPPONNYTHJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H13BrN2O5/c20-13-5-7-16(23)15(9-13)18(24)22-21-10-14-6-8-17(27-14)11-1-3-12(4-2-11)19(25)26/h1-10,23H,(H,22,24)(H,25,26)/b21-10+.
What are the key properties of 4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 429.23 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 96892435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).