[2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate

C12H13BrO5 — CID 170874264

IUPAC[2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate
SMILESCOc1cc(C2OCCO2)cc(Br)c1OC(C)=O
InChIInChI=1S/C12H13BrO5/c1-7(14)18-11-9(13)5-8(6-10(11)15-2)12-16-3-4-17-12/h5-6,12H,3-4H2,1-2H3
InChIKeyOWZRUOGAPMOSFH-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.43
Rot. Bonds3

About [2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate

[2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate (PubChem CID 170874264) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is [2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate
PubChem CID170874264
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Name[2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate
SMILESCOc1cc(C2OCCO2)cc(Br)c1OC(C)=O
InChIInChI=1S/C12H13BrO5/c1-7(14)18-11-9(13)5-8(6-10(11)15-2)12-16-3-4-17-12/h5-6,12H,3-4H2,1-2H3
InChIKeyOWZRUOGAPMOSFH-UHFFFAOYSA-N
XLogP2.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate
CID 134107982
[5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate
CID 12928000
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
methyl 3-bromo-5-(1,3-dioxolan-2-yl)-2-hydroxybenzoate
CID 142693317
(3-bromo-2,6-dimethoxyphenyl) acetate
CID 91102883
[4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 170874022
[2-methoxy-4-(4-methyl-1,3-dioxan-2-yl)phenyl] acetate
CID 154372128
[2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate
CID 3818357
[4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate
CID 58742419
2-(2-bromo-5-methoxy-4-methylphenyl)-1,3-dioxolane
CID 11086922
[4-[(4R)-2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl]-2-bromo-6-methoxyphenyl] acetate
CID 28611372
2-(3-bromo-5-methoxyphenyl)-1,3-dioxolane
CID 138376231

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate?
The IUPAC name of [2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate (CID 170874264) is [2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate.
What is the SMILES notation for [2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate?
The canonical SMILES for [2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate is COc1cc(C2OCCO2)cc(Br)c1OC(C)=O.
What is the InChIKey of [2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate?
The InChIKey is OWZRUOGAPMOSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-7(14)18-11-9(13)5-8(6-10(11)15-2)12-16-3-4-17-12/h5-6,12H,3-4H2,1-2H3.
What are the key properties of [2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate?
[2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate has a molecular weight of 317.14 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate is sourced from PubChem (CID 170874264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).