5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid

C19H14BrClN2O3 — CID 22306627

IUPAC5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
SMILESCc1c(Cl)cccc1-c1ccc(/C=N/Nc2ccc(Br)cc2C(=O)O)o1
InChIInChI=1S/C19H14BrClN2O3/c1-11-14(3-2-4-16(11)21)18-8-6-13(26-18)10-22-23-17-7-5-12(20)9-15(17)19(24)25/h2-10,23H,1H3,(H,24,25)/b22-10+
InChIKeyNZQLYRRQUOKYGG-LSHDLFTRSA-N
MW433.69 g/mol
LogP5.82
Rot. Bonds5

About 5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid

5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid (PubChem CID 22306627) has the molecular formula C19H14BrClN2O3 and a molecular weight of 433.69 g/mol. Its IUPAC name is 5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
PubChem CID22306627
Molecular FormulaC19H14BrClN2O3
Molecular Weight433.69 g/mol
Exact Mass431.99
IUPAC Name5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
SMILESCc1c(Cl)cccc1-c1ccc(/C=N/Nc2ccc(Br)cc2C(=O)O)o1
InChIInChI=1S/C19H14BrClN2O3/c1-11-14(3-2-4-16(11)21)18-8-6-13(26-18)10-22-23-17-7-5-12(20)9-15(17)19(24)25/h2-10,23H,1H3,(H,24,25)/b22-10+
InChIKeyNZQLYRRQUOKYGG-LSHDLFTRSA-N
XLogP5.82
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.69
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2E)-2-[[5-(2-carboxyphenyl)furan-2-yl]methylidene]hydrazinyl]-2-chlorobenzoic acid
CID 126223635
4-bromo-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]aniline
CID 50886171
5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 50884482
N-(2-amino-4-bromophenyl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide
CID 91687495
3-chloro-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylaniline
CID 50886039
4-bromo-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]benzamide
CID 2246358
5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid
CID 58586325
3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
CID 4078122
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one
CID 126301905
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
N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060910

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid (CID 22306627) is 5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid is Cc1c(Cl)cccc1-c1ccc(/C=N/Nc2ccc(Br)cc2C(=O)O)o1.
What is the InChIKey of 5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is NZQLYRRQUOKYGG-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H14BrClN2O3/c1-11-14(3-2-4-16(11)21)18-8-6-13(26-18)10-22-23-17-7-5-12(20)9-15(17)19(24)25/h2-10,23H,1H3,(H,24,25)/b22-10+.
What are the key properties of 5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid?
5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 433.69 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 22306627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).