methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate

C26H31BrO6 — CID 159326822

IUPACmethyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate
SMILESCOC(=O)C(Br)c1ccccc1C1CCCO1.COC(=O)Cc1ccccc1C1CCCO1
InChIInChI=1S/C13H15BrO3.C13H16O3/c1-16-13(15)12(14)10-6-3-2-5-9(10)11-7-4-8-17-11;1-15-13(14)9-10-5-2-3-6-11(10)12-7-4-8-16-12/h2-3,5-6,11-12H,4,7-8H2,1H3;2-3,5-6,12H,4,7-9H2,1H3
InChIKeyLELUCBZVMFYMNT-UHFFFAOYSA-N
MW519.43 g/mol
LogP5.40
Rot. Bonds6

About methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate

methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate (PubChem CID 159326822) has the molecular formula C26H31BrO6 and a molecular weight of 519.43 g/mol. Its IUPAC name is methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate
PubChem CID159326822
Molecular FormulaC26H31BrO6
Molecular Weight519.43 g/mol
Exact Mass518.13
IUPAC Namemethyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate
SMILESCOC(=O)C(Br)c1ccccc1C1CCCO1.COC(=O)Cc1ccccc1C1CCCO1
InChIInChI=1S/C13H15BrO3.C13H16O3/c1-16-13(15)12(14)10-6-3-2-5-9(10)11-7-4-8-17-11;1-15-13(14)9-10-5-2-3-6-11(10)12-7-4-8-16-12/h2-3,5-6,11-12H,4,7-8H2,1H3;2-3,5-6,12H,4,7-9H2,1H3
InChIKeyLELUCBZVMFYMNT-UHFFFAOYSA-N
XLogP5.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 55.40
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

methyl 2-(2-cyclopentylphenyl)acetate
CID 117047538
[2-(oxolan-2-yl)phenyl]methanol
CID 156806092
ethyl 2-[2-(oxolan-2-yl)phenoxy]acetate
CID 118270818
methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
CID 158374274
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
2-bromo-2-[2-(1-bromo-2-methoxy-2-oxoethyl)phenyl]acetic acid
CID 54556282
[2-(oxetan-2-yl)phenyl]methyl 2-methylprop-2-enoate
CID 140573323
[3-ethyl-4-(oxolan-2-yl)phenyl]methanol
CID 123620746
dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate
CID 162513629
2-[2-(methoxymethyl)phenyl]oxan-3-amine
CID 79365604
methyl (2R)-2-amino-3-[2-(cyclopropylmethyl)phenyl]propanoate
CID 143152114
methyl 2-(4-cyclohexylnaphthalen-1-yl)acetate
CID 23346484

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate?
The IUPAC name of methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate (CID 159326822) is methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate?
The canonical SMILES for methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate is COC(=O)C(Br)c1ccccc1C1CCCO1.COC(=O)Cc1ccccc1C1CCCO1.
What is the InChIKey of methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate?
The InChIKey is LELUCBZVMFYMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3.C13H16O3/c1-16-13(15)12(14)10-6-3-2-5-9(10)11-7-4-8-17-11;1-15-13(14)9-10-5-2-3-6-11(10)12-7-4-8-16-12/h2-3,5-6,11-12H,4,7-8H2,1H3;2-3,5-6,12H,4,7-9H2,1H3.
What are the key properties of methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate?
methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate has a molecular weight of 519.43 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]acetate is sourced from PubChem (CID 159326822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).