sodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate

C26H26NNaO4 — CID 140517190

IUPACsodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate
SMILESCc1ccc(C(=NOCCCOc2cccc(CC(=O)[O-])c2)c2ccc(C)cc2)cc1.[Na+]
InChIInChI=1S/C26H27NO4.Na/c1-19-7-11-22(12-8-19)26(23-13-9-20(2)10-14-23)27-31-16-4-15-30-24-6-3-5-21(17-24)18-25(28)29;/h3,5-14,17H,4,15-16,18H2,1-2H3,(H,28,29);/q;+1/p-1
InChIKeyBORJTVCEAZJMDC-UHFFFAOYSA-M
MW439.49 g/mol
LogP0.84
Rot. Bonds10

About sodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate

sodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate (PubChem CID 140517190) has the molecular formula C26H26NNaO4 and a molecular weight of 439.49 g/mol. Its IUPAC name is sodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate
PubChem CID140517190
Molecular FormulaC26H26NNaO4
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Namesodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate
SMILESCc1ccc(C(=NOCCCOc2cccc(CC(=O)[O-])c2)c2ccc(C)cc2)cc1.[Na+]
InChIInChI=1S/C26H27NO4.Na/c1-19-7-11-22(12-8-19)26(23-13-9-20(2)10-14-23)27-31-16-4-15-30-24-6-3-5-21(17-24)18-25(28)29;/h3,5-14,17H,4,15-16,18H2,1-2H3,(H,28,29);/q;+1/p-1
InChIKeyBORJTVCEAZJMDC-UHFFFAOYSA-M
XLogP0.84
TPSA70.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834274
sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate
CID 87832929
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid
CID 54181595
1-(3-butoxyphenyl)butan-2-one
CID 82161239
2-(3-ethylphenoxy)-1-(4-methylphenyl)ethanone
CID 43411800
2-[3-[2-[(E)-1-(4-pyridin-4-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834088
azanium 2-(3-methylphenyl)acetate
CID 141323779
2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid
CID 21221330
2-oxo-3-(3-propoxyphenyl)propanoic acid
CID 62497459
ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate
CID 170705288
1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one
CID 143361348

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate?
The IUPAC name of sodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate (CID 140517190) is sodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate.
What is the SMILES notation for sodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate?
The canonical SMILES for sodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate is Cc1ccc(C(=NOCCCOc2cccc(CC(=O)[O-])c2)c2ccc(C)cc2)cc1.[Na+].
What is the InChIKey of sodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate?
The InChIKey is BORJTVCEAZJMDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27NO4.Na/c1-19-7-11-22(12-8-19)26(23-13-9-20(2)10-14-23)27-31-16-4-15-30-24-6-3-5-21(17-24)18-25(28)29;/h3,5-14,17H,4,15-16,18H2,1-2H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate?
sodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate has a molecular weight of 439.49 g/mol, XLogP of 0.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[3-[bis(4-methylphenyl)methylideneamino]oxypropoxy]phenyl]acetate is sourced from PubChem (CID 140517190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).