lithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate

C17H16LiNO3 — CID 25180876

IUPAClithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate
SMILESO=C([O-])CCC(O)c1ccc(/C=C/c2ccncc2)cc1.[Li+]
InChIInChI=1S/C17H17NO3.Li/c19-16(7-8-17(20)21)15-5-3-13(4-6-15)1-2-14-9-11-18-12-10-14;/h1-6,9-12,16,19H,7-8H2,(H,20,21);/q;+1/p-1/b2-1+;
InChIKeyRFNREQIOMJHCMT-TYYBGVCCSA-M
MW289.26 g/mol
LogP-1.18
Rot. Bonds6

About lithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate

lithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate (PubChem CID 25180876) has the molecular formula C17H16LiNO3 and a molecular weight of 289.26 g/mol. Its IUPAC name is lithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate.

Molecular Properties

Compound Namelithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate
PubChem CID25180876
Molecular FormulaC17H16LiNO3
Molecular Weight289.26 g/mol
Exact Mass289.13
IUPAC Namelithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate
SMILESO=C([O-])CCC(O)c1ccc(/C=C/c2ccncc2)cc1.[Li+]
InChIInChI=1S/C17H17NO3.Li/c19-16(7-8-17(20)21)15-5-3-13(4-6-15)1-2-14-9-11-18-12-10-14;/h1-6,9-12,16,19H,7-8H2,(H,20,21);/q;+1/p-1/b2-1+;
InChIKeyRFNREQIOMJHCMT-TYYBGVCCSA-M
XLogP-1.18
TPSA73.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Isbogrel
CID 5284442
3-(Pyridin-3-yl)benzoic acid
CID 2795575
4-Pyridin-3-yl-benzoic acid
CID 1515244
alpha-Phenyl-4-pyridinemethanol
CID 98305
4-Hydroxy-4-(3-pyridyl)butanoic acid
CID 438
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
(4-Methylphenyl)(4-pyridinyl)methanol
CID 3383504
4-(2-Pyridyl)Benzoic Acid
CID 821692
3-(Pyridin-4-yl)benzoic acid
CID 2795562
2-(Pyridin-4-yl)benzoic acid
CID 12130775
4-(5-Ethylpyridin-2-yl)benzoic acid
CID 647467
4-(5-Propylpyridin-2-yl)benzoic acid
CID 766037

Frequently Asked Questions

What is the IUPAC name of lithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate?
The IUPAC name of lithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate (CID 25180876) is lithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate.
What is the SMILES notation for lithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate?
The canonical SMILES for lithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate is O=C([O-])CCC(O)c1ccc(/C=C/c2ccncc2)cc1.[Li+].
What is the InChIKey of lithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate?
The InChIKey is RFNREQIOMJHCMT-TYYBGVCCSA-M. The full InChI is InChI=1S/C17H17NO3.Li/c19-16(7-8-17(20)21)15-5-3-13(4-6-15)1-2-14-9-11-18-12-10-14;/h1-6,9-12,16,19H,7-8H2,(H,20,21);/q;+1/p-1/b2-1+;.
What are the key properties of lithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate?
lithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate has a molecular weight of 289.26 g/mol, XLogP of -1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-hydroxy-4-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]butanoate is sourced from PubChem (CID 25180876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).