sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate

C20H20NNaO5 — CID 67585552

IUPACsodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCCOc1cc(C(CC(=O)[O-])N2Cc3ccccc3C2=O)ccc1OC.[Na+]
InChIInChI=1S/C20H21NO5.Na/c1-3-26-18-10-13(8-9-17(18)25-2)16(11-19(22)23)21-12-14-6-4-5-7-15(14)20(21)24;/h4-10,16H,3,11-12H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyIFOLENJLTJSODY-UHFFFAOYSA-M
MW377.37 g/mol
LogP-1.07
Rot. Bonds7

About sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate

sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate (PubChem CID 67585552) has the molecular formula C20H20NNaO5 and a molecular weight of 377.37 g/mol. Its IUPAC name is sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate.

Molecular Properties

Compound Namesodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
PubChem CID67585552
Molecular FormulaC20H20NNaO5
Molecular Weight377.37 g/mol
Exact Mass377.12
IUPAC Namesodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCCOc1cc(C(CC(=O)[O-])N2Cc3ccccc3C2=O)ccc1OC.[Na+]
InChIInChI=1S/C20H21NO5.Na/c1-3-26-18-10-13(8-9-17(18)25-2)16(11-19(22)23)21-12-14-6-4-5-7-15(14)20(21)24;/h4-10,16H,3,11-12H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyIFOLENJLTJSODY-UHFFFAOYSA-M
XLogP-1.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The IUPAC name of sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate (CID 67585552) is sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate.
What is the SMILES notation for sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The canonical SMILES for sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate is CCOc1cc(C(CC(=O)[O-])N2Cc3ccccc3C2=O)ccc1OC.[Na+].
What is the InChIKey of sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The InChIKey is IFOLENJLTJSODY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21NO5.Na/c1-3-26-18-10-13(8-9-17(18)25-2)16(11-19(22)23)21-12-14-6-4-5-7-15(14)20(21)24;/h4-10,16H,3,11-12H2,1-2H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate has a molecular weight of 377.37 g/mol, XLogP of -1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate is sourced from PubChem (CID 67585552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).