lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate

C18H19LiO3 — CID 25178171

IUPAClithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate
SMILESO=C([O-])CCC(O)c1ccc(CCc2ccccc2)cc1.[Li+]
InChIInChI=1S/C18H20O3.Li/c19-17(12-13-18(20)21)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14;/h1-5,8-11,17,19H,6-7,12-13H2,(H,20,21);/q;+1/p-1
InChIKeyBWIBPEATBSCYRQ-UHFFFAOYSA-M
MW290.29 g/mol
LogP-0.96
Rot. Bonds7

About lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate

lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate (PubChem CID 25178171) has the molecular formula C18H19LiO3 and a molecular weight of 290.29 g/mol. Its IUPAC name is lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate.

Molecular Properties

Compound Namelithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate
PubChem CID25178171
Molecular FormulaC18H19LiO3
Molecular Weight290.29 g/mol
Exact Mass290.15
IUPAC Namelithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate
SMILESO=C([O-])CCC(O)c1ccc(CCc2ccccc2)cc1.[Li+]
InChIInChI=1S/C18H20O3.Li/c19-17(12-13-18(20)21)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14;/h1-5,8-11,17,19H,6-7,12-13H2,(H,20,21);/q;+1/p-1
InChIKeyBWIBPEATBSCYRQ-UHFFFAOYSA-M
XLogP-0.96
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4'-(1-Hydroxy-2-methylpropyl)phenyl)propionic acid
CID 45117195
Fenpyroximate M-15
CID 18334393
Fenazaquin metabolite NN2
CID 66588956
5-Biphenyl-4-yl-3-hydroxy-pentanoic acid
CID 11391583
4-(Hydroxymethyl)phenylacetic acid
CID 3283498
3-Hydroxy-3-phenylpropanoic acid
CID 92959
AH 13205
CID 5310998
7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 132836
6-[3-(1-Hydroxyhexyl)phenyl]hexanoic acid
CID 10357005
(E)-4-hydroxy-4-(4-phenylphenyl)but-2-enoic acid
CID 21437915
(2S)-2-ethoxy-3-(4-(3-hydroxy-3-phenylpropyl)phenyl)propanoic acid
CID 25107241
3-[4-[2-[3-(Hydroxymethyl)phenyl]ethynyl]phenyl]propanoic acid
CID 25150117

Frequently Asked Questions

What is the IUPAC name of lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate?
The IUPAC name of lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate (CID 25178171) is lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate.
What is the SMILES notation for lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate?
The canonical SMILES for lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate is O=C([O-])CCC(O)c1ccc(CCc2ccccc2)cc1.[Li+].
What is the InChIKey of lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate?
The InChIKey is BWIBPEATBSCYRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20O3.Li/c19-17(12-13-18(20)21)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14;/h1-5,8-11,17,19H,6-7,12-13H2,(H,20,21);/q;+1/p-1.
What are the key properties of lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate?
lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate has a molecular weight of 290.29 g/mol, XLogP of -0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate is sourced from PubChem (CID 25178171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).