2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane

C12H15BrO5 — CID 86225062

IUPAC2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane
SMILESCOCOc1ccc(C2OCCO2)c(Br)c1OC
InChIInChI=1S/C12H15BrO5/c1-14-7-18-9-4-3-8(10(13)11(9)15-2)12-16-5-6-17-12/h3-4,12H,5-7H2,1-2H3
InChIKeyVSAKJIXVUUTRGY-UHFFFAOYSA-N
MW319.15 g/mol
LogP2.49
Rot. Bonds5

About 2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane

2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane (PubChem CID 86225062) has the molecular formula C12H15BrO5 and a molecular weight of 319.15 g/mol. Its IUPAC name is 2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane
PubChem CID86225062
Molecular FormulaC12H15BrO5
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Name2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane
SMILESCOCOc1ccc(C2OCCO2)c(Br)c1OC
InChIInChI=1S/C12H15BrO5/c1-14-7-18-9-4-3-8(10(13)11(9)15-2)12-16-5-6-17-12/h3-4,12H,5-7H2,1-2H3
InChIKeyVSAKJIXVUUTRGY-UHFFFAOYSA-N
XLogP2.49
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,4-tripropoxyphenyl)-1,3-dioxolane
CID 83958177
2-(2-bromo-3-ethoxyphenyl)-1,3-dioxolane
CID 66692910
2-[2,3-bis(methoxymethoxy)phenyl]oxirane
CID 18753114
2-(2,3-dimethyl-4-propoxyphenyl)-1,3-dioxolane
CID 83958937
2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane
CID 155128506
2-(2-methoxy-3-methylphenyl)-1,3-dioxolane
CID 122548411
2-(2,4-difluoro-3-methoxyphenyl)-1,3-dioxolane
CID 162421197
[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-[2-(methoxymethoxy)-5-methylphenyl]methanone
CID 19701573
2-(5-bromo-2-methoxyphenyl)-1,3-dioxane
CID 14378759
2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1,3-dioxolane
CID 164893025
2,6-bis(methoxymethoxy)-1,5-dimethylnaphthalene;1,5-dibromo-2,6-bis(methoxymethoxy)naphthalene
CID 158698772
2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane
CID 161492235

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane?
The IUPAC name of 2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane (CID 86225062) is 2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane?
The canonical SMILES for 2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane is COCOc1ccc(C2OCCO2)c(Br)c1OC.
What is the InChIKey of 2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane?
The InChIKey is VSAKJIXVUUTRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO5/c1-14-7-18-9-4-3-8(10(13)11(9)15-2)12-16-5-6-17-12/h3-4,12H,5-7H2,1-2H3.
What are the key properties of 2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane?
2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane has a molecular weight of 319.15 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane is sourced from PubChem (CID 86225062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).