methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate

C21H24BrNO5 — CID 14546507

IUPACmethyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate
SMILESCCc1ccc(C(COc2ccc(CC(Br)C(=O)OC)cc2)OC(C)=O)nc1
InChIInChI=1S/C21H24BrNO5/c1-4-15-7-10-19(23-12-15)20(28-14(2)24)13-27-17-8-5-16(6-9-17)11-18(22)21(25)26-3/h5-10,12,18,20H,4,11,13H2,1-3H3
InChIKeyORUTUVMPXPLQPC-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.81
Rot. Bonds9

About methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate

methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate (PubChem CID 14546507) has the molecular formula C21H24BrNO5 and a molecular weight of 450.33 g/mol. Its IUPAC name is methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate
PubChem CID14546507
Molecular FormulaC21H24BrNO5
Molecular Weight450.33 g/mol
Exact Mass449.08
IUPAC Namemethyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate
SMILESCCc1ccc(C(COc2ccc(CC(Br)C(=O)OC)cc2)OC(C)=O)nc1
InChIInChI=1S/C21H24BrNO5/c1-4-15-7-10-19(23-12-15)20(28-14(2)24)13-27-17-8-5-16(6-9-17)11-18(22)21(25)26-3/h5-10,12,18,20H,4,11,13H2,1-3H3
InChIKeyORUTUVMPXPLQPC-UHFFFAOYSA-N
XLogP3.81
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 11690159
CID 11690159
CID 22013881
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CID 44522609
CID 44522609
CID 44529223
CID 44529223
CID 44579432
CID 44579432
CID 49795723
CID 49795723
CID 71372574
CID 71372574
CID 71405246
CID 71405246
CID 76332015
CID 76332015
CID 76332016
CID 76332016
CID 122185441
CID 122185441
CID 44341035
CID 44341035

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate?
The IUPAC name of methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate (CID 14546507) is methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate.
What is the SMILES notation for methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate?
The canonical SMILES for methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate is CCc1ccc(C(COc2ccc(CC(Br)C(=O)OC)cc2)OC(C)=O)nc1.
What is the InChIKey of methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate?
The InChIKey is ORUTUVMPXPLQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO5/c1-4-15-7-10-19(23-12-15)20(28-14(2)24)13-27-17-8-5-16(6-9-17)11-18(22)21(25)26-3/h5-10,12,18,20H,4,11,13H2,1-3H3.
What are the key properties of methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate?
methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate has a molecular weight of 450.33 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate is sourced from PubChem (CID 14546507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).