sodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate

C25H23N2NaO3 — CID 46225723

IUPACsodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate
SMILESO=C([O-])CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1.[Na+]
InChIInChI=1S/C25H24N2O3.Na/c28-25(29)11-10-22-9-7-20(18-27-14-3-13-26-27)17-24(22)30-15-12-19-6-8-21-4-1-2-5-23(21)16-19;/h1-9,13-14,16-17H,10-12,15,18H2,(H,28,29);/q;+1/p-1
InChIKeyCTADGICXDYPYSY-UHFFFAOYSA-M
MW422.46 g/mol
LogP0.39
Rot. Bonds9

About sodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate

sodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate (PubChem CID 46225723) has the molecular formula C25H23N2NaO3 and a molecular weight of 422.46 g/mol. Its IUPAC name is sodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate.

Molecular Properties

Compound Namesodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate
PubChem CID46225723
Molecular FormulaC25H23N2NaO3
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Namesodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate
SMILESO=C([O-])CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1.[Na+]
InChIInChI=1S/C25H24N2O3.Na/c28-25(29)11-10-22-9-7-20(18-27-14-3-13-26-27)17-24(22)30-15-12-19-6-8-21-4-1-2-5-23(21)16-19;/h1-9,13-14,16-17H,10-12,15,18H2,(H,28,29);/q;+1/p-1
InChIKeyCTADGICXDYPYSY-UHFFFAOYSA-M
XLogP0.39
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate?
The IUPAC name of sodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate (CID 46225723) is sodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate.
What is the SMILES notation for sodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate?
The canonical SMILES for sodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate is O=C([O-])CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1.[Na+].
What is the InChIKey of sodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate?
The InChIKey is CTADGICXDYPYSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24N2O3.Na/c28-25(29)11-10-22-9-7-20(18-27-14-3-13-26-27)17-24(22)30-15-12-19-6-8-21-4-1-2-5-23(21)16-19;/h1-9,13-14,16-17H,10-12,15,18H2,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate?
sodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate has a molecular weight of 422.46 g/mol, XLogP of 0.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate is sourced from PubChem (CID 46225723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).