lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate

C27H28LiNO5 — CID 23672807

IUPAClithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate
SMILESCCCCOc1cccc(C(O)/C=C/c2cccc(CC(O)c3cccc(C(=O)[O-])c3)n2)c1.[Li+]
InChIInChI=1S/C27H29NO5.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;/h4-14,16-17,25-26,29-30H,2-3,15,18H2,1H3,(H,31,32);/q;+1/p-1/b14-13+;
InChIKeySEEULXRNAVVAIE-IERUDJENSA-M
MW453.46 g/mol
LogP0.65
Rot. Bonds11

About lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate

lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate (PubChem CID 23672807) has the molecular formula C27H28LiNO5 and a molecular weight of 453.46 g/mol. Its IUPAC name is lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate.

Molecular Properties

Compound Namelithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate
PubChem CID23672807
Molecular FormulaC27H28LiNO5
Molecular Weight453.46 g/mol
Exact Mass453.21
IUPAC Namelithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate
SMILESCCCCOc1cccc(C(O)/C=C/c2cccc(CC(O)c3cccc(C(=O)[O-])c3)n2)c1.[Li+]
InChIInChI=1S/C27H29NO5.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;/h4-14,16-17,25-26,29-30H,2-3,15,18H2,1H3,(H,31,32);/q;+1/p-1/b14-13+;
InChIKeySEEULXRNAVVAIE-IERUDJENSA-M
XLogP0.65
TPSA102.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

3-{1-Hydroxy-2-[6-(3-hydroxy-undec-1-enyl)-pyridin-2-yl]-ethyl}-benzoic acid
CID 15658147
4-(2-(2-Carboxyethyl)-3-(6-(4,6-diphenylpyridin-2-yloxy)hexyl)phenoxy)butanoic acid
CID 23501721
6-Methoxy-2-phenyl-4-quinolinecarboxylic acid
CID 237402
lithium 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoate
CID 23672805
3-{2-[6-(2-Carboxy-vinyl)-5-decyloxy-pyridin-2-yl]-1-hydroxy-ethyl}-benzoic acid
CID 9826485
3-{6-(2-Carboxy-ethyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10257351
3-{6-(2-Carboxy-ethyl)-5-[4-(4-methoxy-phenyl)-butoxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10324028
6-[6-(3-Methoxy-phenyl)-4-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 10340408
6-[4-(3-Methoxy-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10341242
3-{2-[6-(2-Carboxy-ethyl)-5-decyloxy-pyridin-2-yl]-1-hydroxy-ethyl}-benzoic acid
CID 14977894
3-(2-{6-(2-Carboxy-vinyl)-5-[6-(4-methoxy-phenyl)-hexyloxy]-pyridin-2-yl}-1-hydroxy-ethyl)-benzoic acid
CID 14977898
3-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethoxy]-benzoic acid
CID 14977907

Frequently Asked Questions

What is the IUPAC name of lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate?
The IUPAC name of lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate (CID 23672807) is lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate.
What is the SMILES notation for lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate?
The canonical SMILES for lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate is CCCCOc1cccc(C(O)/C=C/c2cccc(CC(O)c3cccc(C(=O)[O-])c3)n2)c1.[Li+].
What is the InChIKey of lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate?
The InChIKey is SEEULXRNAVVAIE-IERUDJENSA-M. The full InChI is InChI=1S/C27H29NO5.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;/h4-14,16-17,25-26,29-30H,2-3,15,18H2,1H3,(H,31,32);/q;+1/p-1/b14-13+;.
What are the key properties of lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate?
lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate has a molecular weight of 453.46 g/mol, XLogP of 0.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate is sourced from PubChem (CID 23672807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).