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

C16H22BrClO3 — CID 81329757

IUPAC2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane
SMILESCCOc1cc(Cl)c(C(Br)C2CCC(C)O2)cc1OCC
InChIInChI=1S/C16H22BrClO3/c1-4-19-14-8-11(12(18)9-15(14)20-5-2)16(17)13-7-6-10(3)21-13/h8-10,13,16H,4-7H2,1-3H3
InChIKeyQSFTXFODPHBJHB-UHFFFAOYSA-N
MW377.71 g/mol
LogP5.14
Rot. Bonds6

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

2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane (PubChem CID 81329757) has the molecular formula C16H22BrClO3 and a molecular weight of 377.71 g/mol. Its IUPAC name is 2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane
PubChem CID81329757
Molecular FormulaC16H22BrClO3
Molecular Weight377.71 g/mol
Exact Mass376.04
IUPAC Name2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane
SMILESCCOc1cc(Cl)c(C(Br)C2CCC(C)O2)cc1OCC
InChIInChI=1S/C16H22BrClO3/c1-4-19-14-8-11(12(18)9-15(14)20-5-2)16(17)13-7-6-10(3)21-13/h8-10,13,16H,4-7H2,1-3H3
InChIKeyQSFTXFODPHBJHB-UHFFFAOYSA-N
XLogP5.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.71
LogP ≤ 55.14
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

1-(1-bromo-2-cyclopropylethyl)-2-chloro-4,5-diethoxybenzene
CID 63444637
2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane
CID 81327702
(3-bromo-4-ethoxyphenyl)-(5-methyloxolan-2-yl)methanol
CID 113438363
(2-chloro-4,5-diethoxyphenyl)-cyclopropylmethanol
CID 61083158
2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane
CID 81327191
2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane
CID 81326929
2-[bromo-(4-methoxynaphthalen-1-yl)methyl]-5-methyloxolane
CID 81327868
1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene
CID 63445001
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane
CID 81327276
2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane
CID 81326671
(2-chloro-4,5-diethoxyphenyl)-(2,2-dimethylcyclopropyl)methanamine
CID 107000928
(2,4-dichlorophenyl)-(5-methyloxolan-2-yl)methanamine
CID 81331291

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane?
The IUPAC name of 2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane (CID 81329757) is 2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane.
What is the SMILES notation for 2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane?
The canonical SMILES for 2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane is CCOc1cc(Cl)c(C(Br)C2CCC(C)O2)cc1OCC.
What is the InChIKey of 2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane?
The InChIKey is QSFTXFODPHBJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClO3/c1-4-19-14-8-11(12(18)9-15(14)20-5-2)16(17)13-7-6-10(3)21-13/h8-10,13,16H,4-7H2,1-3H3.
What are the key properties of 2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane?
2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane has a molecular weight of 377.71 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane is sourced from PubChem (CID 81329757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).