2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C18H17N3O5 — CID 5047309

IUPAC2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=NNC(=O)CON=Cc2ccccc2)cc1
InChIInChI=1S/C18H17N3O5/c22-17(12-26-20-11-14-4-2-1-3-5-14)21-19-10-15-6-8-16(9-7-15)25-13-18(23)24/h1-11H,12-13H2,(H,21,22)(H,23,24)
InChIKeyBHEWHSIYZFEGOT-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.65
Rot. Bonds9

About 2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 5047309) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID5047309
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=NNC(=O)CON=Cc2ccccc2)cc1
InChIInChI=1S/C18H17N3O5/c22-17(12-26-20-11-14-4-2-1-3-5-14)21-19-10-15-6-8-16(9-7-15)25-13-18(23)24/h1-11H,12-13H2,(H,21,22)(H,23,24)
InChIKeyBHEWHSIYZFEGOT-UHFFFAOYSA-N
XLogP1.65
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 956205
2-[4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3290188
2-phenoxy-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 92663646
[4-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6048328
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
2-[4-[(E)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6909519
N-[(E)-benzylideneamino]-2-(4-butoxyphenoxy)acetamide
CID 5334518
N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide
CID 6106681
N-(benzylideneamino)-2-[(2-phenoxyacetyl)amino]acetamide
CID 3520224
N-tert-butyl-2-[4-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 126003683
2-[2-oxo-2-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]ethoxy]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 171157296
2-(4-methylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 968437

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 5047309) is 2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(C=NNC(=O)CON=Cc2ccccc2)cc1.
What is the InChIKey of 2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is BHEWHSIYZFEGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c22-17(12-26-20-11-14-4-2-1-3-5-14)21-19-10-15-6-8-16(9-7-15)25-13-18(23)24/h1-11H,12-13H2,(H,21,22)(H,23,24).
What are the key properties of 2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 355.35 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 5047309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).