2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene

C14H21BrO4 — CID 103179412

IUPAC2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene
SMILESCOCCCOCCOCc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H21BrO4/c1-16-6-3-7-18-8-9-19-11-12-4-5-14(17-2)13(15)10-12/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyPURDBBKRCJFREK-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.03
Rot. Bonds10

About 2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene

2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene (PubChem CID 103179412) has the molecular formula C14H21BrO4 and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene.

Molecular Properties

Compound Name2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene
PubChem CID103179412
Molecular FormulaC14H21BrO4
Molecular Weight333.22 g/mol
Exact Mass332.06
IUPAC Name2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene
SMILESCOCCCOCCOCc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H21BrO4/c1-16-6-3-7-18-8-9-19-11-12-4-5-14(17-2)13(15)10-12/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyPURDBBKRCJFREK-UHFFFAOYSA-N
XLogP3.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.03
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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Related Compounds

[2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methanamine
CID 103401488
2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402474
1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179398
[3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine
CID 103181139
1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene
CID 103177417
1-(3-bromo-4-methoxyphenyl)-2-[2-(3-methoxypropoxy)ethoxy]ethanone
CID 103178988
2-methoxy-4-[3-(2-methoxyethoxy)propoxymethyl]benzoic acid
CID 106794181
2-bromo-4-(2,2-difluoroethoxymethyl)-1-methoxybenzene
CID 82006553
1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone
CID 103403826
N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 103177715
2-bromo-4-[(3-chlorophenyl)methoxymethyl]-1-methoxybenzene
CID 65126584
4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177614

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene?
The IUPAC name of 2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene (CID 103179412) is 2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene.
What is the SMILES notation for 2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene?
The canonical SMILES for 2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene is COCCCOCCOCc1ccc(OC)c(Br)c1.
What is the InChIKey of 2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene?
The InChIKey is PURDBBKRCJFREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO4/c1-16-6-3-7-18-8-9-19-11-12-4-5-14(17-2)13(15)10-12/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene?
2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene has a molecular weight of 333.22 g/mol, XLogP of 3.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene is sourced from PubChem (CID 103179412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).