1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene

C18H21BrO4 — CID 2283053

IUPAC1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)ccc1OCCOCCOc1ccccc1Br
InChIInChI=1S/C18H21BrO4/c1-14-7-8-17(18(13-14)20-2)23-12-10-21-9-11-22-16-6-4-3-5-15(16)19/h3-8,13H,9-12H2,1-2H3
InChIKeyAOIRNESTQRYEMD-UHFFFAOYSA-N
MW381.27 g/mol
LogP4.24
Rot. Bonds9

About 1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene

1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene (PubChem CID 2283053) has the molecular formula C18H21BrO4 and a molecular weight of 381.27 g/mol. Its IUPAC name is 1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene.

Molecular Properties

Compound Name1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene
PubChem CID2283053
Molecular FormulaC18H21BrO4
Molecular Weight381.27 g/mol
Exact Mass380.06
IUPAC Name1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)ccc1OCCOCCOc1ccccc1Br
InChIInChI=1S/C18H21BrO4/c1-14-7-8-17(18(13-14)20-2)23-12-10-21-9-11-22-16-6-4-3-5-15(16)19/h3-8,13H,9-12H2,1-2H3
InChIKeyAOIRNESTQRYEMD-UHFFFAOYSA-N
XLogP4.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene?
The IUPAC name of 1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene (CID 2283053) is 1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene.
What is the SMILES notation for 1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene?
The canonical SMILES for 1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene is COc1cc(C)ccc1OCCOCCOc1ccccc1Br.
What is the InChIKey of 1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene?
The InChIKey is AOIRNESTQRYEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO4/c1-14-7-8-17(18(13-14)20-2)23-12-10-21-9-11-22-16-6-4-3-5-15(16)19/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene?
1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene has a molecular weight of 381.27 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene is sourced from PubChem (CID 2283053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).