sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate

C23H17ClFN2NaO5 — CID 66877480

IUPACsodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
SMILESO=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)[O-])Nc1cccc(-c2ccc(F)cc2)c1.[Na+]
InChIInChI=1S/C23H18ClFN2O5.Na/c24-16-6-9-20(19(11-16)23(30)31)27-22(29)13-32-12-21(28)26-18-3-1-2-15(10-18)14-4-7-17(25)8-5-14;/h1-11H,12-13H2,(H,26,28)(H,27,29)(H,30,31);/q;+1/p-1
InChIKeyGQORNLRXFVIPLV-UHFFFAOYSA-M
MW478.84 g/mol
LogP0.11
Rot. Bonds8

About sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate

sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate (PubChem CID 66877480) has the molecular formula C23H17ClFN2NaO5 and a molecular weight of 478.84 g/mol. Its IUPAC name is sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namesodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
PubChem CID66877480
Molecular FormulaC23H17ClFN2NaO5
Molecular Weight478.84 g/mol
Exact Mass478.07
IUPAC Namesodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
SMILESO=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)[O-])Nc1cccc(-c2ccc(F)cc2)c1.[Na+]
InChIInChI=1S/C23H18ClFN2O5.Na/c24-16-6-9-20(19(11-16)23(30)31)27-22(29)13-32-12-21(28)26-18-3-1-2-15(10-18)14-4-7-17(25)8-5-14;/h1-11H,12-13H2,(H,26,28)(H,27,29)(H,30,31);/q;+1/p-1
InChIKeyGQORNLRXFVIPLV-UHFFFAOYSA-M
XLogP0.11
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
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 ≤ 105

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Related Compounds

sodium 5-chloro-2-[[2-[2-[4-(4-fluorophenyl)anilino]acetyl]oxyacetyl]amino]benzoate
CID 118893041
CID 66877598
CID 66877598
methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 66877283
methyl 5-chloro-2-[[2-[2-[3-(furan-2-yl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
CID 66877597
methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate
CID 66877661
5-chloro-2-[[2-(3-phenylphenoxy)acetyl]amino]benzoic acid
CID 66680457
5-chloro-2-[(2-naphthalen-2-yloxyacetyl)amino]benzoate
CID 7372915
[2-(3-chloroanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925028
N-(2-benzoyl-4-chlorophenyl)-2-(4-phenylphenoxy)acetamide
CID 19169901
N-(3-chlorophenyl)-2-(2,4-difluorophenoxy)acetamide
CID 17173171
2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 51039954
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759274

Frequently Asked Questions

What is the IUPAC name of sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate?
The IUPAC name of sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate (CID 66877480) is sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate.
What is the SMILES notation for sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate?
The canonical SMILES for sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate is O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)[O-])Nc1cccc(-c2ccc(F)cc2)c1.[Na+].
What is the InChIKey of sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate?
The InChIKey is GQORNLRXFVIPLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18ClFN2O5.Na/c24-16-6-9-20(19(11-16)23(30)31)27-22(29)13-32-12-21(28)26-18-3-1-2-15(10-18)14-4-7-17(25)8-5-14;/h1-11H,12-13H2,(H,26,28)(H,27,29)(H,30,31);/q;+1/p-1.
What are the key properties of sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate?
sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate has a molecular weight of 478.84 g/mol, XLogP of 0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate is sourced from PubChem (CID 66877480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).