sodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate

C25H21N2NaO3 — CID 46225715

IUPACsodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1.[Na+]
InChIInChI=1S/C25H22N2O3.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;/h1-11,13-14,16-17H,12,15,18H2,(H,28,29);/q;+1/p-1/b11-10+;
InChIKeyOTALNJZOMZAFLC-ASTDGNLGSA-M
MW420.44 g/mol
LogP0.47
Rot. Bonds8

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

sodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate (PubChem CID 46225715) has the molecular formula C25H21N2NaO3 and a molecular weight of 420.44 g/mol. Its IUPAC name is sodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namesodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate
PubChem CID46225715
Molecular FormulaC25H21N2NaO3
Molecular Weight420.44 g/mol
Exact Mass420.14
IUPAC Namesodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1.[Na+]
InChIInChI=1S/C25H22N2O3.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;/h1-11,13-14,16-17H,12,15,18H2,(H,28,29);/q;+1/p-1/b11-10+;
InChIKeyOTALNJZOMZAFLC-ASTDGNLGSA-M
XLogP0.47
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate?
The IUPAC name of sodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate (CID 46225715) is sodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate.
What is the SMILES notation for sodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate?
The canonical SMILES for sodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate is O=C([O-])/C=C/c1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1.[Na+].
What is the InChIKey of sodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate?
The InChIKey is OTALNJZOMZAFLC-ASTDGNLGSA-M. The full InChI is InChI=1S/C25H22N2O3.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;/h1-11,13-14,16-17H,12,15,18H2,(H,28,29);/q;+1/p-1/b11-10+;.
What are the key properties of sodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate?
sodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate has a molecular weight of 420.44 g/mol, XLogP of 0.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 46225715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).