sodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine

C21H27N2NaO6 — CID 74089093

IUPACsodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine
SMILESCC(=NOCC(C)Oc1ccccc1)C(=O)[O-].CC(CON)Oc1ccccc1.[Na+]
InChIInChI=1S/C12H15NO4.C9H13NO2.Na/c1-9(8-16-13-10(2)12(14)15)17-11-6-4-3-5-7-11;1-8(7-11-10)12-9-5-3-2-4-6-9;/h3-7,9H,8H2,1-2H3,(H,14,15);2-6,8H,7,10H2,1H3;/q;;+1/p-1
InChIKeyYPHCJTNJJNVFEP-UHFFFAOYSA-M
MW426.45 g/mol
LogP-1.06
Rot. Bonds10

About sodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine

sodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine (PubChem CID 74089093) has the molecular formula C21H27N2NaO6 and a molecular weight of 426.45 g/mol. Its IUPAC name is sodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine.

Molecular Properties

Compound Namesodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine
PubChem CID74089093
Molecular FormulaC21H27N2NaO6
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Namesodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine
SMILESCC(=NOCC(C)Oc1ccccc1)C(=O)[O-].CC(CON)Oc1ccccc1.[Na+]
InChIInChI=1S/C12H15NO4.C9H13NO2.Na/c1-9(8-16-13-10(2)12(14)15)17-11-6-4-3-5-7-11;1-8(7-11-10)12-9-5-3-2-4-6-9;/h3-7,9H,8H2,1-2H3,(H,14,15);2-6,8H,7,10H2,1H3;/q;;+1/p-1
InChIKeyYPHCJTNJJNVFEP-UHFFFAOYSA-M
XLogP-1.06
TPSA115.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-phenoxypropoxyimino)butanoic acid
CID 54384745
3-fluoro-2-(2-phenoxypropoxyimino)propanoic acid
CID 54239682
2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid
CID 54022537
[(2R)-2-(4-phenoxyphenoxy)propyl] acetate
CID 10589281
2-[2-(2-phenoxypropoxy)propoxy]propyl 2-methylpropanoate
CID 139884710
3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid
CID 57230498
2-phenoxypropyl dihydrogen phosphate
CID 21023142
bis(2-phenoxypropyl) hydrogen phosphate
CID 21023163
1-ethenoxypropan-2-yloxybenzene
CID 19808106
[4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium
CID 156684299
2-phenoxypropyl octanoate
CID 73080448
benzene;ethane;2-phenoxypropan-1-ol
CID 145115512

Frequently Asked Questions

What is the IUPAC name of sodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine?
The IUPAC name of sodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine (CID 74089093) is sodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine.
What is the SMILES notation for sodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine?
The canonical SMILES for sodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine is CC(=NOCC(C)Oc1ccccc1)C(=O)[O-].CC(CON)Oc1ccccc1.[Na+].
What is the InChIKey of sodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine?
The InChIKey is YPHCJTNJJNVFEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO4.C9H13NO2.Na/c1-9(8-16-13-10(2)12(14)15)17-11-6-4-3-5-7-11;1-8(7-11-10)12-9-5-3-2-4-6-9;/h3-7,9H,8H2,1-2H3,(H,14,15);2-6,8H,7,10H2,1H3;/q;;+1/p-1.
What are the key properties of sodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine?
sodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine has a molecular weight of 426.45 g/mol, XLogP of -1.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(2-phenoxypropoxyimino)propanoate;O-(2-phenoxypropyl)hydroxylamine is sourced from PubChem (CID 74089093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).