sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate

C20H13ClF2NNaO3 — CID 23686962

IUPACsodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate
SMILESO=C([O-])c1cncc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)c1.[Na+]
InChIInChI=1S/C20H14ClF2NO3.Na/c21-16-2-4-19(27-11-13-1-3-17(22)8-18(13)23)14(7-16)5-12-6-15(20(25)26)10-24-9-12;/h1-4,6-10H,5,11H2,(H,25,26);/q;+1/p-1
InChIKeyKKYPSKYPWZEOGU-UHFFFAOYSA-M
MW411.77 g/mol
LogP0.55
Rot. Bonds6

About sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate

sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate (PubChem CID 23686962) has the molecular formula C20H13ClF2NNaO3 and a molecular weight of 411.77 g/mol. Its IUPAC name is sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namesodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate
PubChem CID23686962
Molecular FormulaC20H13ClF2NNaO3
Molecular Weight411.77 g/mol
Exact Mass411.04
IUPAC Namesodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate
SMILESO=C([O-])c1cncc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)c1.[Na+]
InChIInChI=1S/C20H14ClF2NO3.Na/c21-16-2-4-19(27-11-13-1-3-17(22)8-18(13)23)14(7-16)5-12-6-15(20(25)26)10-24-9-12;/h1-4,6-10H,5,11H2,(H,25,26);/q;+1/p-1
InChIKeyKKYPSKYPWZEOGU-UHFFFAOYSA-M
XLogP0.55
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 4-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-2-carboxylate
CID 23678184
5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid
CID 11646506
4-chloro-6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 59384279
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylic acid
CID 11495634
sodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 23690263
2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorobenzaldehyde
CID 107697199
5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid
CID 10310352
sodium 5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
CID 23667794
1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
4-[[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110005
ethyl 2-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786330
5-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
CID 59845812

Frequently Asked Questions

What is the IUPAC name of sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate (CID 23686962) is sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate is O=C([O-])c1cncc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)c1.[Na+].
What is the InChIKey of sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate?
The InChIKey is KKYPSKYPWZEOGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14ClF2NO3.Na/c21-16-2-4-19(27-11-13-1-3-17(22)8-18(13)23)14(7-16)5-12-6-15(20(25)26)10-24-9-12;/h1-4,6-10H,5,11H2,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate?
sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate has a molecular weight of 411.77 g/mol, XLogP of 0.55, 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-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 23686962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).