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

C22H23NaO3 — CID 56665212

IUPACsodium 2-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCc1ccc(-c2cc(C(C)C(=O)[O-])ccc2CC2CCCC2=O)cc1.[Na+]
InChIInChI=1S/C22H24O3.Na/c1-14-6-8-16(9-7-14)20-13-17(15(2)22(24)25)10-11-18(20)12-19-4-3-5-21(19)23;/h6-11,13,15,19H,3-5,12H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyDKYBDHTZRSEVKL-UHFFFAOYSA-M
MW358.41 g/mol
LogP0.43
Rot. Bonds5

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

sodium 2-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate (PubChem CID 56665212) has the molecular formula C22H23NaO3 and a molecular weight of 358.41 g/mol. Its IUPAC name is sodium 2-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Namesodium 2-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
PubChem CID56665212
Molecular FormulaC22H23NaO3
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Namesodium 2-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCc1ccc(-c2cc(C(C)C(=O)[O-])ccc2CC2CCCC2=O)cc1.[Na+]
InChIInChI=1S/C22H24O3.Na/c1-14-6-8-16(9-7-14)20-13-17(15(2)22(24)25)10-11-18(20)12-19-4-3-5-21(19)23;/h6-11,13,15,19H,3-5,12H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyDKYBDHTZRSEVKL-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

Analyze sodium 2-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The IUPAC name of sodium 2-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate (CID 56665212) is sodium 2-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate.
What is the SMILES notation for sodium 2-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The canonical SMILES for sodium 2-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate is Cc1ccc(-c2cc(C(C)C(=O)[O-])ccc2CC2CCCC2=O)cc1.[Na+].
What is the InChIKey of sodium 2-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The InChIKey is DKYBDHTZRSEVKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24O3.Na/c1-14-6-8-16(9-7-14)20-13-17(15(2)22(24)25)10-11-18(20)12-19-4-3-5-21(19)23;/h6-11,13,15,19H,3-5,12H2,1-2H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
sodium 2-[3-(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-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate is sourced from PubChem (CID 56665212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).