sodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate

C28H26NNaO5 — CID 71451954

IUPACsodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)[O-])cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1.[Na+]
InChIInChI=1S/C28H27NO5.Na/c1-33-26-12-9-20(28(31)32)15-25(26)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-29(27(24)30)22-7-2-3-8-22;/h4-6,9-15,22H,2-3,7-8,16-17H2,1H3,(H,31,32);/q;+1/p-1
InChIKeyNAKBPXXDECGWBH-UHFFFAOYSA-M
MW479.51 g/mol
LogP1.21
Rot. Bonds7

About sodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate

sodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate (PubChem CID 71451954) has the molecular formula C28H26NNaO5 and a molecular weight of 479.51 g/mol. Its IUPAC name is sodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate.

Molecular Properties

Compound Namesodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate
PubChem CID71451954
Molecular FormulaC28H26NNaO5
Molecular Weight479.51 g/mol
Exact Mass479.17
IUPAC Namesodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)[O-])cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1.[Na+]
InChIInChI=1S/C28H27NO5.Na/c1-33-26-12-9-20(28(31)32)15-25(26)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-29(27(24)30)22-7-2-3-8-22;/h4-6,9-15,22H,2-3,7-8,16-17H2,1H3,(H,31,32);/q;+1/p-1
InChIKeyNAKBPXXDECGWBH-UHFFFAOYSA-M
XLogP1.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate?
The IUPAC name of sodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate (CID 71451954) is sodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate.
What is the SMILES notation for sodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate?
The canonical SMILES for sodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate is COc1ccc(C(=O)[O-])cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1.[Na+].
What is the InChIKey of sodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate?
The InChIKey is NAKBPXXDECGWBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27NO5.Na/c1-33-26-12-9-20(28(31)32)15-25(26)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-29(27(24)30)22-7-2-3-8-22;/h4-6,9-15,22H,2-3,7-8,16-17H2,1H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate?
sodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate has a molecular weight of 479.51 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoate is sourced from PubChem (CID 71451954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).