lithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate

C17H16ILiO4 — CID 25147693

IUPAClithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate
SMILESO=C([O-])CC[C@@H](O)c1ccc(OCc2ccccc2I)cc1.[Li+]
InChIInChI=1S/C17H17IO4.Li/c18-15-4-2-1-3-13(15)11-22-14-7-5-12(6-8-14)16(19)9-10-17(20)21;/h1-8,16,19H,9-11H2,(H,20,21);/q;+1/p-1/t16-;/m1./s1
InChIKeyRXBIMYFHZJJXAJ-PKLMIRHRSA-M
MW418.16 g/mol
LogP-0.56
Rot. Bonds7

About lithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate

lithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate (PubChem CID 25147693) has the molecular formula C17H16ILiO4 and a molecular weight of 418.16 g/mol. Its IUPAC name is lithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate.

Molecular Properties

Compound Namelithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate
PubChem CID25147693
Molecular FormulaC17H16ILiO4
Molecular Weight418.16 g/mol
Exact Mass418.03
IUPAC Namelithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate
SMILESO=C([O-])CC[C@@H](O)c1ccc(OCc2ccccc2I)cc1.[Li+]
InChIInChI=1S/C17H17IO4.Li/c18-15-4-2-1-3-13(15)11-22-14-7-5-12(6-8-14)16(19)9-10-17(20)21;/h1-8,16,19H,9-11H2,(H,20,21);/q;+1/p-1/t16-;/m1./s1
InChIKeyRXBIMYFHZJJXAJ-PKLMIRHRSA-M
XLogP-0.56
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.16
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tiratricol
CID 5803
Tetraiodothyroacetic acid
CID 65552
3,5-Diiodothyropropionic acid
CID 160565
Anisyl phenylacetate
CID 7599
1,3-Bis(4-carboxyphenoxy)propane
CID 68610
3,3',5-Triiodothyropropionic acid
CID 5804
3-(4-Benzyloxyphenyl)propionic acid
CID 561372
4-Benzyloxyphenylacetic acid
CID 81033
4-(4-Hydroxyphenoxy)-3,5-diiodophenylacetic acid
CID 70862
3,3',5-Triiodothyroacetate
CID 21679629
3-[4-(2-Ethylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16738034
3-[4-(2-Methylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16747701

Frequently Asked Questions

What is the IUPAC name of lithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate?
The IUPAC name of lithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate (CID 25147693) is lithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate.
What is the SMILES notation for lithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate?
The canonical SMILES for lithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate is O=C([O-])CC[C@@H](O)c1ccc(OCc2ccccc2I)cc1.[Li+].
What is the InChIKey of lithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate?
The InChIKey is RXBIMYFHZJJXAJ-PKLMIRHRSA-M. The full InChI is InChI=1S/C17H17IO4.Li/c18-15-4-2-1-3-13(15)11-22-14-7-5-12(6-8-14)16(19)9-10-17(20)21;/h1-8,16,19H,9-11H2,(H,20,21);/q;+1/p-1/t16-;/m1./s1.
What are the key properties of lithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate?
lithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate has a molecular weight of 418.16 g/mol, XLogP of -0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (4R)-4-hydroxy-4-[4-[(2-iodophenyl)methoxy]phenyl]butanoate is sourced from PubChem (CID 25147693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).