sodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate

C26H21ClNNaO3 — CID 71455504

IUPACsodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate
SMILESO=C([O-])c1cc(-c2cccc(-c3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl.[Na+]
InChIInChI=1S/C26H22ClNO3.Na/c27-24-11-9-19(14-23(24)26(30)31)17-5-3-4-16(12-17)18-8-10-22-20(13-18)15-28(25(22)29)21-6-1-2-7-21;/h3-5,8-14,21H,1-2,6-7,15H2,(H,30,31);/q;+1/p-1
InChIKeyVWXYMXTXEIPDCD-UHFFFAOYSA-M
MW453.90 g/mol
LogP1.94
Rot. Bonds4

About sodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate

sodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate (PubChem CID 71455504) has the molecular formula C26H21ClNNaO3 and a molecular weight of 453.90 g/mol. Its IUPAC name is sodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate.

Molecular Properties

Compound Namesodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate
PubChem CID71455504
Molecular FormulaC26H21ClNNaO3
Molecular Weight453.90 g/mol
Exact Mass453.11
IUPAC Namesodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate
SMILESO=C([O-])c1cc(-c2cccc(-c3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl.[Na+]
InChIInChI=1S/C26H22ClNO3.Na/c27-24-11-9-19(14-23(24)26(30)31)17-5-3-4-16(12-17)18-8-10-22-20(13-18)15-28(25(22)29)21-6-1-2-7-21;/h3-5,8-14,21H,1-2,6-7,15H2,(H,30,31);/q;+1/p-1
InChIKeyVWXYMXTXEIPDCD-UHFFFAOYSA-M
XLogP1.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate?
The IUPAC name of sodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate (CID 71455504) is sodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate.
What is the SMILES notation for sodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate?
The canonical SMILES for sodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate is O=C([O-])c1cc(-c2cccc(-c3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl.[Na+].
What is the InChIKey of sodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate?
The InChIKey is VWXYMXTXEIPDCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22ClNO3.Na/c27-24-11-9-19(14-23(24)26(30)31)17-5-3-4-16(12-17)18-8-10-22-20(13-18)15-28(25(22)29)21-6-1-2-7-21;/h3-5,8-14,21H,1-2,6-7,15H2,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate?
sodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate has a molecular weight of 453.90 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate is sourced from PubChem (CID 71455504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).