4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid

C17H15BrN2O4 — CID 19190233

IUPAC4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1cc(OCC(=O)N/N=C/c2ccc(C(=O)O)cc2)ccc1Br
InChIInChI=1S/C17H15BrN2O4/c1-11-8-14(6-7-15(11)18)24-10-16(21)20-19-9-12-2-4-13(5-3-12)17(22)23/h2-9H,10H2,1H3,(H,20,21)(H,22,23)/b19-9+
InChIKeyVHNHQAKBVNCMHM-DJKKODMXSA-N
MW391.22 g/mol
LogP2.98
Rot. Bonds6

About 4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 19190233) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID19190233
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1cc(OCC(=O)N/N=C/c2ccc(C(=O)O)cc2)ccc1Br
InChIInChI=1S/C17H15BrN2O4/c1-11-8-14(6-7-15(11)18)24-10-16(21)20-19-9-12-2-4-13(5-3-12)17(22)23/h2-9H,10H2,1H3,(H,20,21)(H,22,23)/b19-9+
InChIKeyVHNHQAKBVNCMHM-DJKKODMXSA-N
XLogP2.98
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 52.98
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-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide
CID 19189802
2-(4-bromo-3-methylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190500
4-[(E)-[[2-(3-methoxyphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19208670
methyl 4-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 4266785
2-(3,4-dimethylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 71950738
4-[(E)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190230
4-[(Z)-[[2-(3-fluorophenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 9241516
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316103
4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 784771
2-(3,4-dimethylphenoxy)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 9316162
N-[(Z)-(4-acetamidophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316133
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 6308194

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid (CID 19190233) is 4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid is Cc1cc(OCC(=O)N/N=C/c2ccc(C(=O)O)cc2)ccc1Br.
What is the InChIKey of 4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is VHNHQAKBVNCMHM-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-11-8-14(6-7-15(11)18)24-10-16(21)20-19-9-12-2-4-13(5-3-12)17(22)23/h2-9H,10H2,1H3,(H,20,21)(H,22,23)/b19-9+.
What are the key properties of 4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 391.22 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 19190233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).