sodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate

C15H16FNaO4 — CID 23706216

IUPACsodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate
SMILESCC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.O.O.[Na+]
InChIInChI=1S/C15H13FO2.Na.2H2O/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;;;/h2-10H,1H3,(H,17,18);;2*1H2/q;+1;;/p-1
InChIKeyGNMBMOULKUXEQF-UHFFFAOYSA-M
MW302.28 g/mol
LogP-2.30
Rot. Bonds3

About sodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate

sodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate (PubChem CID 23706216) has the molecular formula C15H16FNaO4 and a molecular weight of 302.28 g/mol. Its IUPAC name is sodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate.

Molecular Properties

Compound Namesodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate
PubChem CID23706216
Molecular FormulaC15H16FNaO4
Molecular Weight302.28 g/mol
Exact Mass302.09
IUPAC Namesodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate
SMILESCC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.O.O.[Na+]
InChIInChI=1S/C15H13FO2.Na.2H2O/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;;;/h2-10H,1H3,(H,17,18);;2*1H2/q;+1;;/p-1
InChIKeyGNMBMOULKUXEQF-UHFFFAOYSA-M
XLogP-2.30
TPSA103.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-2.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate?
The IUPAC name of sodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate (CID 23706216) is sodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate.
What is the SMILES notation for sodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate?
The canonical SMILES for sodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate is CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.O.O.[Na+].
What is the InChIKey of sodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate?
The InChIKey is GNMBMOULKUXEQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13FO2.Na.2H2O/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;;;/h2-10H,1H3,(H,17,18);;2*1H2/q;+1;;/p-1.
What are the key properties of sodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate?
sodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate has a molecular weight of 302.28 g/mol, XLogP of -2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(3-fluoro-4-phenylphenyl)propanoate;dihydrate is sourced from PubChem (CID 23706216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).