lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate

C17H16BrLiO4 — CID 25178161

IUPAClithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate
SMILESO=C([O-])CCC(O)c1ccc(OCc2ccc(Br)cc2)cc1.[Li+]
InChIInChI=1S/C17H17BrO4.Li/c18-14-5-1-12(2-6-14)11-22-15-7-3-13(4-8-15)16(19)9-10-17(20)21;/h1-8,16,19H,9-11H2,(H,20,21);/q;+1/p-1
InChIKeyVROLDNCGTVHLTR-UHFFFAOYSA-M
MW371.16 g/mol
LogP-0.40
Rot. Bonds7

About lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate

lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate (PubChem CID 25178161) has the molecular formula C17H16BrLiO4 and a molecular weight of 371.16 g/mol. Its IUPAC name is lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate.

Molecular Properties

Compound Namelithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate
PubChem CID25178161
Molecular FormulaC17H16BrLiO4
Molecular Weight371.16 g/mol
Exact Mass370.04
IUPAC Namelithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate
SMILESO=C([O-])CCC(O)c1ccc(OCc2ccc(Br)cc2)cc1.[Li+]
InChIInChI=1S/C17H17BrO4.Li/c18-14-5-1-12(2-6-14)11-22-15-7-3-13(4-8-15)16(19)9-10-17(20)21;/h1-8,16,19H,9-11H2,(H,20,21);/q;+1/p-1
InChIKeyVROLDNCGTVHLTR-UHFFFAOYSA-M
XLogP-0.40
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.16
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-3-{4-[(E)-3-(4-Bromo-phenyl)-3-phenyl-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44320897
(S)-3-{4-[(Z)-3-(4-Bromo-phenyl)-3-phenyl-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44321441
(S)-3-{4-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44321572
3-{3-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-acetic acid
CID 10117908
3-{4-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-propionic acid
CID 10186123
{4-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-acetic acid
CID 10207287
3-{3-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-propionic acid
CID 10207974
3-{4-[(3-Bromobenzyl)oxy]phenyl}propanoic acid
CID 54584098
3-{4-[(4-Bromobenzyl)oxy]phenyl}propanoic acid
CID 54585039
lithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate
CID 25147693
Lithium 4-[4-[(3-fluorophenyl)methoxy]phenyl]-4-hydroxybutanoate
CID 25178163
Lithium 4-[4-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxybutanoate
CID 25178165

Frequently Asked Questions

What is the IUPAC name of lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate?
The IUPAC name of lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate (CID 25178161) is lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate.
What is the SMILES notation for lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate?
The canonical SMILES for lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate is O=C([O-])CCC(O)c1ccc(OCc2ccc(Br)cc2)cc1.[Li+].
What is the InChIKey of lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate?
The InChIKey is VROLDNCGTVHLTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17BrO4.Li/c18-14-5-1-12(2-6-14)11-22-15-7-3-13(4-8-15)16(19)9-10-17(20)21;/h1-8,16,19H,9-11H2,(H,20,21);/q;+1/p-1.
What are the key properties of lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate?
lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate has a molecular weight of 371.16 g/mol, XLogP of -0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate is sourced from PubChem (CID 25178161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).