4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane

C16H22Br2O3 — CID 62905177

IUPAC4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane
SMILESCCOc1cc(Br)c(C(Br)C2CCOCC2)cc1OCC
InChIInChI=1S/C16H22Br2O3/c1-3-20-14-9-12(13(17)10-15(14)21-4-2)16(18)11-5-7-19-8-6-11/h9-11,16H,3-8H2,1-2H3
InChIKeySKQIUUQPDNDXST-UHFFFAOYSA-N
MW422.16 g/mol
LogP5.11
Rot. Bonds6

About 4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane

4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane (PubChem CID 62905177) has the molecular formula C16H22Br2O3 and a molecular weight of 422.16 g/mol. Its IUPAC name is 4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane.

Molecular Properties

Compound Name4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane
PubChem CID62905177
Molecular FormulaC16H22Br2O3
Molecular Weight422.16 g/mol
Exact Mass419.99
IUPAC Name4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane
SMILESCCOc1cc(Br)c(C(Br)C2CCOCC2)cc1OCC
InChIInChI=1S/C16H22Br2O3/c1-3-20-14-9-12(13(17)10-15(14)21-4-2)16(18)11-5-7-19-8-6-11/h9-11,16H,3-8H2,1-2H3
InChIKeySKQIUUQPDNDXST-UHFFFAOYSA-N
XLogP5.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.16
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4,5-diethoxyphenyl)-cyclopropylmethanamine
CID 4661374
4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane
CID 62906753
N-[(2-bromo-4,5-diethoxyphenyl)-cyclopropylmethyl]ethanamine
CID 43492609
4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane
CID 65433192
4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane
CID 103396456
4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane
CID 62907272
4-bromo-2-[bromo(cyclopropyl)methyl]-1-ethoxybenzene
CID 63442485
(3,4-diethoxyphenyl)-(oxan-4-yl)methanol
CID 62905165
1-bromo-2-(1-bromo-2,2-difluoroethyl)-4,5-diethoxybenzene
CID 103514520
1-(5-bromo-2-ethoxyphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 62905298
(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine
CID 82759031
(4-bromo-2,5-diethoxyphenyl)-cyclopropylmethanamine
CID 4683614

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane?
The IUPAC name of 4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane (CID 62905177) is 4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane.
What is the SMILES notation for 4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane?
The canonical SMILES for 4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane is CCOc1cc(Br)c(C(Br)C2CCOCC2)cc1OCC.
What is the InChIKey of 4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane?
The InChIKey is SKQIUUQPDNDXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Br2O3/c1-3-20-14-9-12(13(17)10-15(14)21-4-2)16(18)11-5-7-19-8-6-11/h9-11,16H,3-8H2,1-2H3.
What are the key properties of 4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane?
4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane has a molecular weight of 422.16 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane is sourced from PubChem (CID 62905177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).