sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate

C24H26N3NaO4 — CID 87832929

IUPACsodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate
SMILESCC(C)C/C(=N\OCCOc1cccc(CC(=O)[O-])c1)c1ccc(-n2cccn2)cc1.[Na+]
InChIInChI=1S/C24H27N3O4.Na/c1-18(2)15-23(20-7-9-21(10-8-20)27-12-4-11-25-27)26-31-14-13-30-22-6-3-5-19(16-22)17-24(28)29;/h3-12,16,18H,13-15,17H2,1-2H3,(H,28,29);/q;+1/p-1/b26-23+;
InChIKeyCHGOMCDVVBNIIG-VQSOISJUSA-M
MW443.48 g/mol
LogP0.01
Rot. Bonds11

About sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate

sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate (PubChem CID 87832929) has the molecular formula C24H26N3NaO4 and a molecular weight of 443.48 g/mol. Its IUPAC name is sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate
PubChem CID87832929
Molecular FormulaC24H26N3NaO4
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Namesodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate
SMILESCC(C)C/C(=N\OCCOc1cccc(CC(=O)[O-])c1)c1ccc(-n2cccn2)cc1.[Na+]
InChIInChI=1S/C24H27N3O4.Na/c1-18(2)15-23(20-7-9-21(10-8-20)27-12-4-11-25-27)26-31-14-13-30-22-6-3-5-19(16-22)17-24(28)29;/h3-12,16,18H,13-15,17H2,1-2H3,(H,28,29);/q;+1/p-1/b26-23+;
InChIKeyCHGOMCDVVBNIIG-VQSOISJUSA-M
XLogP0.01
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[3-[2-[1-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 173169563
2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834561
3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid
CID 87833461
sodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate
CID 140517190
2-[3-[2-[(E)-1-(4-pyridin-4-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834088
(E)-N-[(3-phenoxyphenyl)methoxy]-1-(4-pyrazol-1-ylphenyl)propan-1-imine
CID 141100588
2-[3-[2-[1-(4-pyridin-2-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid
CID 173169320
2-(3-methoxyphenyl)-N-(4-pyrazol-1-ylphenyl)acetamide
CID 31907046
2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid
CID 141100553
2-[3-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834274
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864107
2-[3-[2-[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87833804

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate?
The IUPAC name of sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate (CID 87832929) is sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate.
What is the SMILES notation for sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate?
The canonical SMILES for sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate is CC(C)C/C(=N\OCCOc1cccc(CC(=O)[O-])c1)c1ccc(-n2cccn2)cc1.[Na+].
What is the InChIKey of sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate?
The InChIKey is CHGOMCDVVBNIIG-VQSOISJUSA-M. The full InChI is InChI=1S/C24H27N3O4.Na/c1-18(2)15-23(20-7-9-21(10-8-20)27-12-4-11-25-27)26-31-14-13-30-22-6-3-5-19(16-22)17-24(28)29;/h3-12,16,18H,13-15,17H2,1-2H3,(H,28,29);/q;+1/p-1/b26-23+;.
What are the key properties of sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate?
sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate has a molecular weight of 443.48 g/mol, XLogP of 0.01, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate is sourced from PubChem (CID 87832929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).