lithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate

C18H16ClLiO3 — CID 25178372

IUPAClithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate
SMILESO=C([O-])CCC(O)c1ccc(/C=C/c2cccc(Cl)c2)cc1.[Li+]
InChIInChI=1S/C18H17ClO3.Li/c19-16-3-1-2-14(12-16)5-4-13-6-8-15(9-7-13)17(20)10-11-18(21)22;/h1-9,12,17,20H,10-11H2,(H,21,22);/q;+1/p-1/b5-4+;
InChIKeyWITOCUIQRMFWIW-FXRZFVDSSA-M
MW322.72 g/mol
LogP0.08
Rot. Bonds6

About lithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate

lithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate (PubChem CID 25178372) has the molecular formula C18H16ClLiO3 and a molecular weight of 322.72 g/mol. Its IUPAC name is lithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate.

Molecular Properties

Compound Namelithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate
PubChem CID25178372
Molecular FormulaC18H16ClLiO3
Molecular Weight322.72 g/mol
Exact Mass322.09
IUPAC Namelithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate
SMILESO=C([O-])CCC(O)c1ccc(/C=C/c2cccc(Cl)c2)cc1.[Li+]
InChIInChI=1S/C18H17ClO3.Li/c19-16-3-1-2-14(12-16)5-4-13-6-8-15(9-7-13)17(20)10-11-18(21)22;/h1-9,12,17,20H,10-11H2,(H,21,22);/q;+1/p-1/b5-4+;
InChIKeyWITOCUIQRMFWIW-FXRZFVDSSA-M
XLogP0.08
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-4-(1-hydroxyoctadecyl)benzoic acid
CID 56557
3'-Chloro-biphenyl-4-carboxylic acid
CID 2757417
Lithium 4-hydroxy-4-(4-phenylphenyl)butanoate
CID 25178170
Lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate
CID 25178171
lithium 4-hydroxy-4-[4-[(E)-2-phenylethenyl]phenyl]butanoate
CID 25178370
Lithium 4-(4-benzylphenyl)-4-hydroxybutanoate
CID 25180687
lithium 4-[4-[(E)-2-(2-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate
CID 25180872
4-[2-[(1R,2R)-2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 118517360
Benzenepropanoic acid, 3-chloro-4-cyclohexyl-beta-hydroxy-beta-methyl-
CID 64859
Hydracrylic acid, 3-(p-chlorophenyl)-2-(p-cyclohexylphenyl)-, (R*,R*)-(-)-
CID 13153068
Hydracrylic acid, 3-(p-chlorophenyl)-2-(p-cyclohexylphenyl)-, (R*,S*)-(-)-
CID 13153069
Hydracrylic acid, 3-(p-chlorophenyl)-2-(p-cyclohexylphenyl)-, (R*,R*)-(+)-
CID 24838740

Frequently Asked Questions

What is the IUPAC name of lithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate?
The IUPAC name of lithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate (CID 25178372) is lithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate.
What is the SMILES notation for lithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate?
The canonical SMILES for lithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate is O=C([O-])CCC(O)c1ccc(/C=C/c2cccc(Cl)c2)cc1.[Li+].
What is the InChIKey of lithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate?
The InChIKey is WITOCUIQRMFWIW-FXRZFVDSSA-M. The full InChI is InChI=1S/C18H17ClO3.Li/c19-16-3-1-2-14(12-16)5-4-13-6-8-15(9-7-13)17(20)10-11-18(21)22;/h1-9,12,17,20H,10-11H2,(H,21,22);/q;+1/p-1/b5-4+;.
What are the key properties of lithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate?
lithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate has a molecular weight of 322.72 g/mol, XLogP of 0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-4-hydroxybutanoate is sourced from PubChem (CID 25178372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).