4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid

C19H12BrClN2O4 — CID 4060449

IUPAC4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESO=C(NN=Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1)c1ccc(Br)cc1
InChIInChI=1S/C19H12BrClN2O4/c20-13-4-1-11(2-5-13)18(24)23-22-10-14-6-8-17(27-14)12-3-7-15(19(25)26)16(21)9-12/h1-10H,(H,23,24)(H,25,26)
InChIKeyFSIRHGSGTWVYHR-UHFFFAOYSA-N
MW447.67 g/mol
LogP4.82
Rot. Bonds5

About 4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid

4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 4060449) has the molecular formula C19H12BrClN2O4 and a molecular weight of 447.67 g/mol. Its IUPAC name is 4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
PubChem CID4060449
Molecular FormulaC19H12BrClN2O4
Molecular Weight447.67 g/mol
Exact Mass445.97
IUPAC Name4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESO=C(NN=Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1)c1ccc(Br)cc1
InChIInChI=1S/C19H12BrClN2O4/c20-13-4-1-11(2-5-13)18(24)23-22-10-14-6-8-17(27-14)12-3-7-15(19(25)26)16(21)9-12/h1-10H,(H,23,24)(H,25,26)
InChIKeyFSIRHGSGTWVYHR-UHFFFAOYSA-N
XLogP4.82
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.67
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-chloro-5-[5-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5445831
2-chloro-4-[5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126048390
2-chloro-4-[5-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3429403
2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 17246224
methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 5430133
2-chloro-4-[5-[(Z)-[(2-hydroxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126050897
4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 96892435
4-bromo-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]benzamide
CID 2246358
4-bromo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 3603946
4-bromo-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 40822435
N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-[(2,4-dichlorophenyl)methoxy]benzamide
CID 51061806
2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3269130

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid (CID 4060449) is 4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is O=C(NN=Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1)c1ccc(Br)cc1.
What is the InChIKey of 4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
The InChIKey is FSIRHGSGTWVYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN2O4/c20-13-4-1-11(2-5-13)18(24)23-22-10-14-6-8-17(27-14)12-3-7-15(19(25)26)16(21)9-12/h1-10H,(H,23,24)(H,25,26).
What are the key properties of 4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 447.67 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 4060449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).