lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate

C27H30LiNO5 — CID 23672808

IUPAClithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate
SMILESCCCCOc1cccc(C(O)CCc2cccc(CC(O)c3cccc(C(=O)[O-])c3)n2)c1.[Li+]
InChIInChI=1S/C27H31NO5.Li/c1-2-3-15-33-24-12-5-8-20(17-24)25(29)14-13-22-10-6-11-23(28-22)18-26(30)19-7-4-9-21(16-19)27(31)32;/h4-12,16-17,25-26,29-30H,2-3,13-15,18H2,1H3,(H,31,32);/q;+1/p-1
InChIKeyBAJJAZNJRHGFID-UHFFFAOYSA-M
MW455.48 g/mol
LogP0.57
Rot. Bonds12

About lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate

lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate (PubChem CID 23672808) has the molecular formula C27H30LiNO5 and a molecular weight of 455.48 g/mol. Its IUPAC name is lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate.

Molecular Properties

Compound Namelithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate
PubChem CID23672808
Molecular FormulaC27H30LiNO5
Molecular Weight455.48 g/mol
Exact Mass455.23
IUPAC Namelithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate
SMILESCCCCOc1cccc(C(O)CCc2cccc(CC(O)c3cccc(C(=O)[O-])c3)n2)c1.[Li+]
InChIInChI=1S/C27H31NO5.Li/c1-2-3-15-33-24-12-5-8-20(17-24)25(29)14-13-22-10-6-11-23(28-22)18-26(30)19-7-4-9-21(16-19)27(31)32;/h4-12,16-17,25-26,29-30H,2-3,13-15,18H2,1H3,(H,31,32);/q;+1/p-1
InChIKeyBAJJAZNJRHGFID-UHFFFAOYSA-M
XLogP0.57
TPSA102.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate?
The IUPAC name of lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate (CID 23672808) is lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate.
What is the SMILES notation for lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate?
The canonical SMILES for lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate is CCCCOc1cccc(C(O)CCc2cccc(CC(O)c3cccc(C(=O)[O-])c3)n2)c1.[Li+].
What is the InChIKey of lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate?
The InChIKey is BAJJAZNJRHGFID-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H31NO5.Li/c1-2-3-15-33-24-12-5-8-20(17-24)25(29)14-13-22-10-6-11-23(28-22)18-26(30)19-7-4-9-21(16-19)27(31)32;/h4-12,16-17,25-26,29-30H,2-3,13-15,18H2,1H3,(H,31,32);/q;+1/p-1.
What are the key properties of lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate?
lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate has a molecular weight of 455.48 g/mol, XLogP of 0.57, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate is sourced from PubChem (CID 23672808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).