sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate

C16H14Cl2NNaO2 — CID 23672276

IUPACsodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate
SMILESCCC(C(=O)[O-])c1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIInChI=1S/C16H15Cl2NO2.Na/c1-2-10(16(20)21)11-6-3-4-9-14(11)19-15-12(17)7-5-8-13(15)18;/h3-10,19H,2H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyNBDMKDDSIXYNGV-UHFFFAOYSA-M
MW346.19 g/mol
LogP0.98
Rot. Bonds5

About sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate

sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate (PubChem CID 23672276) has the molecular formula C16H14Cl2NNaO2 and a molecular weight of 346.19 g/mol. Its IUPAC name is sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate.

Molecular Properties

Compound Namesodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate
PubChem CID23672276
Molecular FormulaC16H14Cl2NNaO2
Molecular Weight346.19 g/mol
Exact Mass345.03
IUPAC Namesodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate
SMILESCCC(C(=O)[O-])c1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIInChI=1S/C16H15Cl2NO2.Na/c1-2-10(16(20)21)11-6-3-4-9-14(11)19-15-12(17)7-5-8-13(15)18;/h3-10,19H,2H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyNBDMKDDSIXYNGV-UHFFFAOYSA-M
XLogP0.98
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,6-dichloroanilino)phenyl]-N-phenylbutanamide
CID 57216505
2-(2-chlorophenyl)butanoate
CID 22456439
(2R)-2-[2-(2,6-dichloroanilino)phenyl]-N-[1-(dimethylamino)propyl]propanamide
CID 174469725
2-[3-chloro-2-(methylamino)phenyl]butanoic acid
CID 145408218
2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium
CID 15917937
2-[(1S)-1-carboxylatopropyl]benzoate
CID 7052967
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
sodium (2R)-2-(2-chlorophenyl)-2-hydroxyacetate
CID 141394599
2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride
CID 66632259
strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
1-aminoethanol;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 86623054
sodium 2-[2-(2,6-dichloroanilino)-5-methylphenyl]acetate
CID 23689082

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate?
The IUPAC name of sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate (CID 23672276) is sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate.
What is the SMILES notation for sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate?
The canonical SMILES for sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate is CCC(C(=O)[O-])c1ccccc1Nc1c(Cl)cccc1Cl.[Na+].
What is the InChIKey of sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate?
The InChIKey is NBDMKDDSIXYNGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15Cl2NO2.Na/c1-2-10(16(20)21)11-6-3-4-9-14(11)19-15-12(17)7-5-8-13(15)18;/h3-10,19H,2H2,1H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate?
sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate has a molecular weight of 346.19 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate is sourced from PubChem (CID 23672276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).