sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate

C20H15ClNNaO3 — CID 23684396

IUPACsodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate
SMILESO=C([O-])c1cncc(Cc2cc(Cl)ccc2OCc2ccccc2)c1.[Na+]
InChIInChI=1S/C20H16ClNO3.Na/c21-18-6-7-19(25-13-14-4-2-1-3-5-14)16(10-18)8-15-9-17(20(23)24)12-22-11-15;/h1-7,9-12H,8,13H2,(H,23,24);/q;+1/p-1
InChIKeyRIQILQLKMMPWOL-UHFFFAOYSA-M
MW375.79 g/mol
LogP0.27
Rot. Bonds6

About sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate

sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate (PubChem CID 23684396) has the molecular formula C20H15ClNNaO3 and a molecular weight of 375.79 g/mol. Its IUPAC name is sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namesodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate
PubChem CID23684396
Molecular FormulaC20H15ClNNaO3
Molecular Weight375.79 g/mol
Exact Mass375.06
IUPAC Namesodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate
SMILESO=C([O-])c1cncc(Cc2cc(Cl)ccc2OCc2ccccc2)c1.[Na+]
InChIInChI=1S/C20H16ClNO3.Na/c21-18-6-7-19(25-13-14-4-2-1-3-5-14)16(10-18)8-15-9-17(20(23)24)12-22-11-15;/h1-7,9-12H,8,13H2,(H,23,24);/q;+1/p-1
InChIKeyRIQILQLKMMPWOL-UHFFFAOYSA-M
XLogP0.27
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate?
The IUPAC name of sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate (CID 23684396) is sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate?
The canonical SMILES for sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate is O=C([O-])c1cncc(Cc2cc(Cl)ccc2OCc2ccccc2)c1.[Na+].
What is the InChIKey of sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate?
The InChIKey is RIQILQLKMMPWOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16ClNO3.Na/c21-18-6-7-19(25-13-14-4-2-1-3-5-14)16(10-18)8-15-9-17(20(23)24)12-22-11-15;/h1-7,9-12H,8,13H2,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate?
sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate has a molecular weight of 375.79 g/mol, XLogP of 0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 23684396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).