4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene

C14H21BrO3 — CID 113302957

IUPAC4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
SMILESCOCCOCCOc1ccc(Br)cc1C(C)C
InChIInChI=1S/C14H21BrO3/c1-11(2)13-10-12(15)4-5-14(13)18-9-8-17-7-6-16-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyOKDPVFYPNFCFFY-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.61
Rot. Bonds8

About 4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene

4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene (PubChem CID 113302957) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene.

Molecular Properties

Compound Name4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
PubChem CID113302957
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
SMILESCOCCOCCOc1ccc(Br)cc1C(C)C
InChIInChI=1S/C14H21BrO3/c1-11(2)13-10-12(15)4-5-14(13)18-9-8-17-7-6-16-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyOKDPVFYPNFCFFY-UHFFFAOYSA-N
XLogP3.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[5-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanol
CID 104564070
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]-N-methylethanamine
CID 103403029
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanol
CID 102948286
4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 115402849
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
CID 115402812
3-(4-bromo-2-propan-2-ylphenoxy)propanamide
CID 115401946
(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine
CID 63367943
2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile
CID 155271031
6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one
CID 113302989
3-(4-bromo-2-propan-2-ylphenoxy)-N,N-dimethylpropanamide
CID 115402117
4-bromo-1-(2-phenylethoxy)-2-propan-2-ylbenzene
CID 115401938
2-(4-bromo-2-propan-2-ylphenoxy)-N-[4-(2-methoxyethoxy)phenyl]acetamide
CID 17188963

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene?
The IUPAC name of 4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene (CID 113302957) is 4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene.
What is the SMILES notation for 4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene?
The canonical SMILES for 4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene is COCCOCCOc1ccc(Br)cc1C(C)C.
What is the InChIKey of 4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene?
The InChIKey is OKDPVFYPNFCFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-11(2)13-10-12(15)4-5-14(13)18-9-8-17-7-6-16-3/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene?
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene has a molecular weight of 317.22 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene is sourced from PubChem (CID 113302957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).