2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid

C15H18BrNO5S — CID 131698614

IUPAC2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid
SMILESCCc1ccc(CCOc2ccc(Br)cc2)nc1.O=S(=O)(O)O
InChIInChI=1S/C15H16BrNO.H2O4S/c1-2-12-3-6-14(17-11-12)9-10-18-15-7-4-13(16)5-8-15;1-5(2,3)4/h3-8,11H,2,9-10H2,1H3;(H2,1,2,3,4)
InChIKeyLZXMETSCDKHYQD-UHFFFAOYSA-N
MW404.28 g/mol
LogP3.38
Rot. Bonds5

About 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid

2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid (PubChem CID 131698614) has the molecular formula C15H18BrNO5S and a molecular weight of 404.28 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid
PubChem CID131698614
Molecular FormulaC15H18BrNO5S
Molecular Weight404.28 g/mol
Exact Mass403.01
IUPAC Name2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid
SMILESCCc1ccc(CCOc2ccc(Br)cc2)nc1.O=S(=O)(O)O
InChIInChI=1S/C15H16BrNO.H2O4S/c1-2-12-3-6-14(17-11-12)9-10-18-15-7-4-13(16)5-8-15;1-5(2,3)4/h3-8,11H,2,9-10H2,1H3;(H2,1,2,3,4)
InChIKeyLZXMETSCDKHYQD-UHFFFAOYSA-N
XLogP3.38
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite
CID 171030580
2-(5-ethyl-2-pyridinyl)ethanol;4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde
CID 158188022
2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid
CID 141245555
4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde;oxalic acid
CID 87789776
ethyl 2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoate
CID 53249782
(2R)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 67367096
butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
CID 87611190
N-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-2-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide
CID 22087460
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2-hydroxy-1,3-thiazolidin-4-one
CID 123189296
2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 58629732
CID 87897089
CID 87897089
ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate
CID 11473302

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid (CID 131698614) is 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid is CCc1ccc(CCOc2ccc(Br)cc2)nc1.O=S(=O)(O)O.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid?
The InChIKey is LZXMETSCDKHYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO.H2O4S/c1-2-12-3-6-14(17-11-12)9-10-18-15-7-4-13(16)5-8-15;1-5(2,3)4/h3-8,11H,2,9-10H2,1H3;(H2,1,2,3,4).
What are the key properties of 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid?
2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid has a molecular weight of 404.28 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid is sourced from PubChem (CID 131698614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).