lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate

C20H16FLiN2O3 — CID 24987183

IUPAClithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate
SMILESCCOc1cccc(-c2ccc(Nc3cnccc3C(=O)[O-])c(F)c2)c1.[Li+]
InChIInChI=1S/C20H17FN2O3.Li/c1-2-26-15-5-3-4-13(10-15)14-6-7-18(17(21)11-14)23-19-12-22-9-8-16(19)20(24)25;/h3-12,23H,2H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyNFNSXYNMPTYYKD-UHFFFAOYSA-M
MW358.30 g/mol
LogP0.40
Rot. Bonds6

About lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate

lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate (PubChem CID 24987183) has the molecular formula C20H16FLiN2O3 and a molecular weight of 358.30 g/mol. Its IUPAC name is lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate.

Molecular Properties

Compound Namelithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate
PubChem CID24987183
Molecular FormulaC20H16FLiN2O3
Molecular Weight358.30 g/mol
Exact Mass358.13
IUPAC Namelithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate
SMILESCCOc1cccc(-c2ccc(Nc3cnccc3C(=O)[O-])c(F)c2)c1.[Li+]
InChIInChI=1S/C20H17FN2O3.Li/c1-2-26-15-5-3-4-13(10-15)14-6-7-18(17(21)11-14)23-19-12-22-9-8-16(19)20(24)25;/h3-12,23H,2H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyNFNSXYNMPTYYKD-UHFFFAOYSA-M
XLogP0.40
TPSA74.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate?
The IUPAC name of lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate (CID 24987183) is lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate.
What is the SMILES notation for lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate?
The canonical SMILES for lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate is CCOc1cccc(-c2ccc(Nc3cnccc3C(=O)[O-])c(F)c2)c1.[Li+].
What is the InChIKey of lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate?
The InChIKey is NFNSXYNMPTYYKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17FN2O3.Li/c1-2-26-15-5-3-4-13(10-15)14-6-7-18(17(21)11-14)23-19-12-22-9-8-16(19)20(24)25;/h3-12,23H,2H2,1H3,(H,24,25);/q;+1/p-1.
What are the key properties of lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate?
lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate has a molecular weight of 358.30 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate is sourced from PubChem (CID 24987183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).