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

C22H23NaO3 — CID 56668670

IUPACsodium 2-[2-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCc1ccc(-c2cc(CC3CCCC3=O)ccc2C(C)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C22H24O3.Na/c1-14-6-9-17(10-7-14)20-13-16(12-18-4-3-5-21(18)23)8-11-19(20)15(2)22(24)25;/h6-11,13,15,18H,3-5,12H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyILKFKAWHVDZHBB-UHFFFAOYSA-M
MW358.41 g/mol
LogP0.43
Rot. Bonds5

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

sodium 2-[2-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate (PubChem CID 56668670) has the molecular formula C22H23NaO3 and a molecular weight of 358.41 g/mol. Its IUPAC name is sodium 2-[2-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Namesodium 2-[2-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
PubChem CID56668670
Molecular FormulaC22H23NaO3
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Namesodium 2-[2-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCc1ccc(-c2cc(CC3CCCC3=O)ccc2C(C)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C22H24O3.Na/c1-14-6-9-17(10-7-14)20-13-16(12-18-4-3-5-21(18)23)8-11-19(20)15(2)22(24)25;/h6-11,13,15,18H,3-5,12H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyILKFKAWHVDZHBB-UHFFFAOYSA-M
XLogP0.43
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 50.43
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-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The IUPAC name of sodium 2-[2-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate (CID 56668670) is sodium 2-[2-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate.
What is the SMILES notation for sodium 2-[2-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The canonical SMILES for sodium 2-[2-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate is Cc1ccc(-c2cc(CC3CCCC3=O)ccc2C(C)C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[2-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The InChIKey is ILKFKAWHVDZHBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24O3.Na/c1-14-6-9-17(10-7-14)20-13-16(12-18-4-3-5-21(18)23)8-11-19(20)15(2)22(24)25;/h6-11,13,15,18H,3-5,12H2,1-2H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[2-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
sodium 2-[2-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate has a molecular weight of 358.41 g/mol, XLogP of 0.43, 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-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate is sourced from PubChem (CID 56668670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).