sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate

C23H19BrNNaO4 — CID 69455323

IUPACsodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OC[C@H]2CCOC2)n1.[Na+]
InChIInChI=1S/C23H20BrNO4.Na/c24-16-8-9-22(29-14-15-10-11-28-13-15)19(12-16)17-4-1-2-5-18(17)20-6-3-7-21(25-20)23(26)27;/h1-9,12,15H,10-11,13-14H2,(H,26,27);/q;+1/p-1/t15-;/m0./s1
InChIKeyRSRXSBDFKAEZAX-RSAXXLAASA-M
MW476.30 g/mol
LogP0.96
Rot. Bonds6

About sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate

sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 69455323) has the molecular formula C23H19BrNNaO4 and a molecular weight of 476.30 g/mol. Its IUPAC name is sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate
PubChem CID69455323
Molecular FormulaC23H19BrNNaO4
Molecular Weight476.30 g/mol
Exact Mass475.04
IUPAC Namesodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OC[C@H]2CCOC2)n1.[Na+]
InChIInChI=1S/C23H20BrNO4.Na/c24-16-8-9-22(29-14-15-10-11-28-13-15)19(12-16)17-4-1-2-5-18(17)20-6-3-7-21(25-20)23(26)27;/h1-9,12,15H,10-11,13-14H2,(H,26,27);/q;+1/p-1/t15-;/m0./s1
InChIKeyRSRXSBDFKAEZAX-RSAXXLAASA-M
XLogP0.96
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 23689714
6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 58974055
sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 23684928
sodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 23713253
6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylic acid
CID 11561708
3-[(2,4-dibromophenoxy)methyl]oxolane
CID 91641548
sodium 6-[2-(5-chloro-2-cyclopentyloxyphenyl)phenyl]pyridine-2-carboxylate
CID 23699583
(1R)-1-[5-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethanol
CID 63365892
1-[5-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethanol
CID 62378836
6-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 91900452
6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 58974040
4-bromo-2-(oxolan-3-ylmethoxy)aniline
CID 65342327

Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate (CID 69455323) is sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate is O=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OC[C@H]2CCOC2)n1.[Na+].
What is the InChIKey of sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is RSRXSBDFKAEZAX-RSAXXLAASA-M. The full InChI is InChI=1S/C23H20BrNO4.Na/c24-16-8-9-22(29-14-15-10-11-28-13-15)19(12-16)17-4-1-2-5-18(17)20-6-3-7-21(25-20)23(26)27;/h1-9,12,15H,10-11,13-14H2,(H,26,27);/q;+1/p-1/t15-;/m0./s1.
What are the key properties of sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate?
sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 476.30 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 69455323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).