sodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate

C24H21ClNNaO3 — CID 23673471

IUPACsodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCC2CCCC2)n1.[Na+]
InChIInChI=1S/C24H22ClNO3.Na/c25-17-12-13-23(29-15-16-6-1-2-7-16)20(14-17)18-8-3-4-9-19(18)21-10-5-11-22(26-21)24(27)28;/h3-5,8-14,16H,1-2,6-7,15H2,(H,27,28);/q;+1/p-1
InChIKeyQMRPQWHBJFMUFD-UHFFFAOYSA-M
MW429.88 g/mol
LogP2.01
Rot. Bonds6

About sodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate

sodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 23673471) has the molecular formula C24H21ClNNaO3 and a molecular weight of 429.88 g/mol. Its IUPAC name is sodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
PubChem CID23673471
Molecular FormulaC24H21ClNNaO3
Molecular Weight429.88 g/mol
Exact Mass429.11
IUPAC Namesodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCC2CCCC2)n1.[Na+]
InChIInChI=1S/C24H22ClNO3.Na/c25-17-12-13-23(29-15-16-6-1-2-7-16)20(14-17)18-8-3-4-9-19(18)21-10-5-11-22(26-21)24(27)28;/h3-5,8-14,16H,1-2,6-7,15H2,(H,27,28);/q;+1/p-1
InChIKeyQMRPQWHBJFMUFD-UHFFFAOYSA-M
XLogP2.01
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate (CID 23673471) is sodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate is O=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCC2CCCC2)n1.[Na+].
What is the InChIKey of sodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is QMRPQWHBJFMUFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22ClNO3.Na/c25-17-12-13-23(29-15-16-6-1-2-7-16)20(14-17)18-8-3-4-9-19(18)21-10-5-11-22(26-21)24(27)28;/h3-5,8-14,16H,1-2,6-7,15H2,(H,27,28);/q;+1/p-1.
What are the key properties of sodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
sodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 429.88 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 23673471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).