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

ethyl 1-(methylnitroso)-3-phenyl-6-(pyridin-2-ylmethoxy)-1H-indene-2-carboxylate
CID 11690159
Dimethyl 2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]propanedioate
CID 22013881
Ethyl 4-[(6-methyl-3-pyridinyl)oxymethyl]benzoate
CID 44522609
3-bromo-2,6-dimethyl-5-[4-(3-pyridin-2-ylpropoxy)phenyl]-1H-pyridin-4-one;hydrochloride
CID 44529223
2-ethoxy-3-(4-(2-(4-(pyridin-2-yl)-5,6-dihydropyridin-1(2H)-yl)ethoxy)phenyl)propanoic acid
CID 44579432
Methyl 2-[4-[3-methyl-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]oxyphenyl]acetate
CID 49795723
Ethyl 4-{2-[(6-methylpyridin-3-yl)oxy]butoxy}benzoate
CID 71372574
Ethyl 4-({2-[(6-methylpyridin-3-yl)oxy]hexyl}oxy)benzoate
CID 71405246
(5Z)-3,4-dibromo-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-methoxyphenyl]methylidene]furan-2-one
CID 76332015
(5Z)-3,4-dibromo-5-[[3-ethoxy-4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]furan-2-one
CID 76332016
3-Ethoxy-3-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]propanoic acid
CID 122185441
Sodium 4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoate
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).