3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate

C21H22Br2O7 — CID 159914237

IUPAC3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate
SMILESCOC(=O)C(CCO)Oc1ccc(Br)cc1.O=C1OCCC1Oc1ccc(Br)cc1
InChIInChI=1S/C11H13BrO4.C10H9BrO3/c1-15-11(14)10(6-7-13)16-9-4-2-8(12)3-5-9;11-7-1-3-8(4-2-7)14-9-5-6-13-10(9)12/h2-5,10,13H,6-7H2,1H3;1-4,9H,5-6H2
InChIKeyNXONKUUCLRTDEK-UHFFFAOYSA-N
MW546.21 g/mol
LogP3.90
Rot. Bonds7

About 3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate

3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate (PubChem CID 159914237) has the molecular formula C21H22Br2O7 and a molecular weight of 546.21 g/mol. Its IUPAC name is 3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate.

Molecular Properties

Compound Name3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate
PubChem CID159914237
Molecular FormulaC21H22Br2O7
Molecular Weight546.21 g/mol
Exact Mass543.97
IUPAC Name3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate
SMILESCOC(=O)C(CCO)Oc1ccc(Br)cc1.O=C1OCCC1Oc1ccc(Br)cc1
InChIInChI=1S/C11H13BrO4.C10H9BrO3/c1-15-11(14)10(6-7-13)16-9-4-2-8(12)3-5-9;11-7-1-3-8(4-2-7)14-9-5-6-13-10(9)12/h2-5,10,13H,6-7H2,1H3;1-4,9H,5-6H2
InChIKeyNXONKUUCLRTDEK-UHFFFAOYSA-N
XLogP3.90
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-propanoylphenoxy)oxolan-2-one
CID 43176443
methyl 3-amino-2-(4-bromophenoxy)propanoate
CID 110209426
3-[4-(2-hydroxypropyl)phenoxy]oxolan-2-one
CID 115496011
3-[4-[1-(methylamino)propyl]phenoxy]oxolan-2-one
CID 60889535
3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one
CID 102948579
3-[(4-bromophenyl)methoxy]oxolan-2-one
CID 86720089
3-(4-benzylphenoxy)oxolan-2-one
CID 142700385
methyl 2-bromo-2-(4-bromophenoxy)acetate
CID 154287154
(2-oxooxolan-3-yl) 2-(aminomethyl)-4-hydroxybutanoate
CID 68636418
methyl 2-amino-3-(4-bromophenoxy)butanoate
CID 86263225
methyl 2-(4-bromophenoxy)but-3-enoate
CID 132597597
3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one
CID 59379029

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate?
The IUPAC name of 3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate (CID 159914237) is 3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate.
What is the SMILES notation for 3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate?
The canonical SMILES for 3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate is COC(=O)C(CCO)Oc1ccc(Br)cc1.O=C1OCCC1Oc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate?
The InChIKey is NXONKUUCLRTDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4.C10H9BrO3/c1-15-11(14)10(6-7-13)16-9-4-2-8(12)3-5-9;11-7-1-3-8(4-2-7)14-9-5-6-13-10(9)12/h2-5,10,13H,6-7H2,1H3;1-4,9H,5-6H2.
What are the key properties of 3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate?
3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate has a molecular weight of 546.21 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate is sourced from PubChem (CID 159914237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).