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

C27H23ClNNaO4 — CID 71462654

IUPACsodium 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoate
SMILESO=C([O-])c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl.[Na+]
InChIInChI=1S/C27H24ClNO4.Na/c28-25-11-8-19(14-24(25)27(31)32)18-5-3-4-17(12-18)16-33-22-9-10-23-20(13-22)15-29(26(23)30)21-6-1-2-7-21;/h3-5,8-14,21H,1-2,6-7,15-16H2,(H,31,32);/q;+1/p-1
InChIKeyFZPUSFFRDNGTCB-UHFFFAOYSA-M
MW483.93 g/mol
LogP1.85
Rot. Bonds6

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

sodium 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoate (PubChem CID 71462654) has the molecular formula C27H23ClNNaO4 and a molecular weight of 483.93 g/mol. Its IUPAC name is sodium 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoate.

Molecular Properties

Compound Namesodium 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoate
PubChem CID71462654
Molecular FormulaC27H23ClNNaO4
Molecular Weight483.93 g/mol
Exact Mass483.12
IUPAC Namesodium 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoate
SMILESO=C([O-])c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl.[Na+]
InChIInChI=1S/C27H24ClNO4.Na/c28-25-11-8-19(14-24(25)27(31)32)18-5-3-4-17(12-18)16-33-22-9-10-23-20(13-22)15-29(26(23)30)21-6-1-2-7-21;/h3-5,8-14,21H,1-2,6-7,15-16H2,(H,31,32);/q;+1/p-1
InChIKeyFZPUSFFRDNGTCB-UHFFFAOYSA-M
XLogP1.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)oxymethyl]phenyl]benzoate?
The IUPAC name of sodium 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoate (CID 71462654) is sodium 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoate.
What is the SMILES notation for sodium 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoate?
The canonical SMILES for sodium 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoate is O=C([O-])c1cc(-c2cccc(COc3ccc4c(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)oxymethyl]phenyl]benzoate?
The InChIKey is FZPUSFFRDNGTCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24ClNO4.Na/c28-25-11-8-19(14-24(25)27(31)32)18-5-3-4-17(12-18)16-33-22-9-10-23-20(13-22)15-29(26(23)30)21-6-1-2-7-21;/h3-5,8-14,21H,1-2,6-7,15-16H2,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoate?
sodium 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoate has a molecular weight of 483.93 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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)oxymethyl]phenyl]benzoate is sourced from PubChem (CID 71462654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).