2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C21H17BrN2O4 — CID 5344196

IUPAC2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N/NC(=O)Cc1ccc(Br)c2ccccc12
InChIInChI=1S/C21H17BrN2O4/c22-18-10-9-14(16-6-2-3-7-17(16)18)11-20(25)24-23-12-15-5-1-4-8-19(15)28-13-21(26)27/h1-10,12H,11,13H2,(H,24,25)(H,26,27)/b23-12+
InChIKeyTWCBYANHVINUMV-FSJBWODESA-N
MW441.28 g/mol
LogP3.76
Rot. Bonds7

About 2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 5344196) has the molecular formula C21H17BrN2O4 and a molecular weight of 441.28 g/mol. Its IUPAC name is 2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID5344196
Molecular FormulaC21H17BrN2O4
Molecular Weight441.28 g/mol
Exact Mass440.04
IUPAC Name2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N/NC(=O)Cc1ccc(Br)c2ccccc12
InChIInChI=1S/C21H17BrN2O4/c22-18-10-9-14(16-6-2-3-7-17(16)18)11-20(25)24-23-12-15-5-1-4-8-19(15)28-13-21(26)27/h1-10,12H,11,13H2,(H,24,25)(H,26,27)/b23-12+
InChIKeyTWCBYANHVINUMV-FSJBWODESA-N
XLogP3.76
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 53.76
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-bromonaphthalen-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135479555
2-(4-bromonaphthalen-1-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 5457924
2-[2-[(E)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 44725851
2-[2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1104421
2-(4-bromonaphthalen-1-yl)-N-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]acetamide
CID 136720663
2-[2-[[[2-(2-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1244956
2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6084449
2-[2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 41168478
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 5416826
2-[2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 805205
2-[2-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6978889
2-[2-[[[2-(2,3-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1104419

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 5344196) is 2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1/C=N/NC(=O)Cc1ccc(Br)c2ccccc12.
What is the InChIKey of 2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is TWCBYANHVINUMV-FSJBWODESA-N. The full InChI is InChI=1S/C21H17BrN2O4/c22-18-10-9-14(16-6-2-3-7-17(16)18)11-20(25)24-23-12-15-5-1-4-8-19(15)28-13-21(26)27/h1-10,12H,11,13H2,(H,24,25)(H,26,27)/b23-12+.
What are the key properties of 2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 441.28 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 5344196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).