2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid

C18H18BrNO3 — CID 141245555

IUPAC2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid
SMILESCCc1ccc(CCOc2ccc(C=C(Br)C(=O)O)cc2)nc1
InChIInChI=1S/C18H18BrNO3/c1-2-13-3-6-15(20-12-13)9-10-23-16-7-4-14(5-8-16)11-17(19)18(21)22/h3-8,11-12H,2,9-10H2,1H3,(H,21,22)
InChIKeyDALOSJNSUOGPQX-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.09
Rot. Bonds7

About 2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid

2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 141245555) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID141245555
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid
SMILESCCc1ccc(CCOc2ccc(C=C(Br)C(=O)O)cc2)nc1
InChIInChI=1S/C18H18BrNO3/c1-2-13-3-6-15(20-12-13)9-10-23-16-7-4-14(5-8-16)11-17(19)18(21)22/h3-8,11-12H,2,9-10H2,1H3,(H,21,22)
InChIKeyDALOSJNSUOGPQX-UHFFFAOYSA-N
XLogP4.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde;oxalic acid
CID 87789776
2-(5-ethyl-2-pyridinyl)ethanol;4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde
CID 158188022
ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde
CID 142844864
2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid
CID 131698614
2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 58629732
(2R)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 67367096
(5E)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 14211277
2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;hydroxy sulfite
CID 171030580
ethyl 2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoate
CID 53249782
4-chloro-N-[(E)-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylideneamino]benzamide
CID 11711221
(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride
CID 87789988
N-(3,4-dichlorophenyl)-1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methanimine
CID 139218679

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid (CID 141245555) is 2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid is CCc1ccc(CCOc2ccc(C=C(Br)C(=O)O)cc2)nc1.
What is the InChIKey of 2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is DALOSJNSUOGPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-2-13-3-6-15(20-12-13)9-10-23-16-7-4-14(5-8-16)11-17(19)18(21)22/h3-8,11-12H,2,9-10H2,1H3,(H,21,22).
What are the key properties of 2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid?
2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 376.25 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 141245555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).