sodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate

C23H17ClFN2NaO5 — CID 118893041

IUPACsodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate
SMILESO=C(COC(=O)CNc1ccc(-c2ccc(F)cc2)cc1)Nc1ccc(Cl)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C23H18ClFN2O5.Na/c24-16-5-10-20(19(11-16)23(30)31)27-21(28)13-32-22(29)12-26-18-8-3-15(4-9-18)14-1-6-17(25)7-2-14;/h1-11,26H,12-13H2,(H,27,28)(H,30,31);/q;+1/p-1
InChIKeyZLQWDWMJFYNGHA-UHFFFAOYSA-M
MW478.84 g/mol
LogP0.11
Rot. Bonds8

About sodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate

sodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate (PubChem CID 118893041) has the molecular formula C23H17ClFN2NaO5 and a molecular weight of 478.84 g/mol. Its IUPAC name is sodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namesodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate
PubChem CID118893041
Molecular FormulaC23H17ClFN2NaO5
Molecular Weight478.84 g/mol
Exact Mass478.07
IUPAC Namesodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate
SMILESO=C(COC(=O)CNc1ccc(-c2ccc(F)cc2)cc1)Nc1ccc(Cl)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C23H18ClFN2O5.Na/c24-16-5-10-20(19(11-16)23(30)31)27-21(28)13-32-22(29)12-26-18-8-3-15(4-9-18)14-1-6-17(25)7-2-14;/h1-11,26H,12-13H2,(H,27,28)(H,30,31);/q;+1/p-1
InChIKeyZLQWDWMJFYNGHA-UHFFFAOYSA-M
XLogP0.11
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.84
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
CID 66877480
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954053
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 4854024
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 16533895
[2-(2,5-difluoroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620176
prop-2-enyl 2-(4-fluoroanilino)acetate
CID 145294426
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823562
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604243
5-chloro-2-[(2-naphthalen-2-yloxyacetyl)amino]benzoate
CID 7372915
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651131

Frequently Asked Questions

What is the IUPAC name of sodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate?
The IUPAC name of sodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate (CID 118893041) is sodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for sodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for sodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate is O=C(COC(=O)CNc1ccc(-c2ccc(F)cc2)cc1)Nc1ccc(Cl)cc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate?
The InChIKey is ZLQWDWMJFYNGHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18ClFN2O5.Na/c24-16-5-10-20(19(11-16)23(30)31)27-21(28)13-32-22(29)12-26-18-8-3-15(4-9-18)14-1-6-17(25)7-2-14;/h1-11,26H,12-13H2,(H,27,28)(H,30,31);/q;+1/p-1.
What are the key properties of sodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate?
sodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate has a molecular weight of 478.84 g/mol, XLogP of 0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 118893041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).