sodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate

C21H21NaO3 — CID 56665210

IUPACsodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate
SMILESCC(C(=O)[O-])c1ccc(CC2CCCC2=O)c(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C21H22O3.Na/c1-14(21(23)24)16-10-11-17(12-18-8-5-9-20(18)22)19(13-16)15-6-3-2-4-7-15;/h2-4,6-7,10-11,13-14,18H,5,8-9,12H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyLJYGBCRIWRHWJR-UHFFFAOYSA-M
MW344.39 g/mol
LogP0.12
Rot. Bonds5

About sodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate

sodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate (PubChem CID 56665210) has the molecular formula C21H21NaO3 and a molecular weight of 344.39 g/mol. Its IUPAC name is sodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate.

Molecular Properties

Compound Namesodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate
PubChem CID56665210
Molecular FormulaC21H21NaO3
Molecular Weight344.39 g/mol
Exact Mass344.14
IUPAC Namesodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate
SMILESCC(C(=O)[O-])c1ccc(CC2CCCC2=O)c(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C21H22O3.Na/c1-14(21(23)24)16-10-11-17(12-18-8-5-9-20(18)22)19(13-16)15-6-3-2-4-7-15;/h2-4,6-7,10-11,13-14,18H,5,8-9,12H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyLJYGBCRIWRHWJR-UHFFFAOYSA-M
XLogP0.12
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate?
The IUPAC name of sodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate (CID 56665210) is sodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate.
What is the SMILES notation for sodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate?
The canonical SMILES for sodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate is CC(C(=O)[O-])c1ccc(CC2CCCC2=O)c(-c2ccccc2)c1.[Na+].
What is the InChIKey of sodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate?
The InChIKey is LJYGBCRIWRHWJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22O3.Na/c1-14(21(23)24)16-10-11-17(12-18-8-5-9-20(18)22)19(13-16)15-6-3-2-4-7-15;/h2-4,6-7,10-11,13-14,18H,5,8-9,12H2,1H3,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate?
sodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate has a molecular weight of 344.39 g/mol, XLogP of 0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate is sourced from PubChem (CID 56665210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).