sodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate

C21H20FNaO3 — CID 56672144

IUPACsodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1-c1ccc(F)cc1.[Na+]
InChIInChI=1S/C21H21FO3.Na/c1-13(21(24)25)18-10-5-14(11-16-3-2-4-20(16)23)12-19(18)15-6-8-17(22)9-7-15;/h5-10,12-13,16H,2-4,11H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyMLCFBCIZCFRFEX-UHFFFAOYSA-M
MW362.38 g/mol
LogP0.26
Rot. Bonds5

About sodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate

sodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate (PubChem CID 56672144) has the molecular formula C21H20FNaO3 and a molecular weight of 362.38 g/mol. Its IUPAC name is sodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Namesodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
PubChem CID56672144
Molecular FormulaC21H20FNaO3
Molecular Weight362.38 g/mol
Exact Mass362.13
IUPAC Namesodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1-c1ccc(F)cc1.[Na+]
InChIInChI=1S/C21H21FO3.Na/c1-13(21(24)25)18-10-5-14(11-16-3-2-4-20(16)23)12-19(18)15-6-8-17(22)9-7-15;/h5-10,12-13,16H,2-4,11H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyMLCFBCIZCFRFEX-UHFFFAOYSA-M
XLogP0.26
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The IUPAC name of sodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate (CID 56672144) is sodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate.
What is the SMILES notation for sodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The canonical SMILES for sodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate is CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1-c1ccc(F)cc1.[Na+].
What is the InChIKey of sodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The InChIKey is MLCFBCIZCFRFEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21FO3.Na/c1-13(21(24)25)18-10-5-14(11-16-3-2-4-20(16)23)12-19(18)15-6-8-17(22)9-7-15;/h5-10,12-13,16H,2-4,11H2,1H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
sodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate has a molecular weight of 362.38 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate is sourced from PubChem (CID 56672144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).