1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene

C18H21BrO2 — CID 24799162

IUPAC1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
SMILESCOc1ccc(CCCCOCc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H21BrO2/c1-20-18-11-7-15(8-12-18)4-2-3-13-21-14-16-5-9-17(19)10-6-16/h5-12H,2-4,13-14H2,1H3
InChIKeySEXOFJBQVVGAJS-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.00
Rot. Bonds8

About 1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene

1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene (PubChem CID 24799162) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
PubChem CID24799162
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
SMILESCOc1ccc(CCCCOCc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H21BrO2/c1-20-18-11-7-15(8-12-18)4-2-3-13-21-14-16-5-9-17(19)10-6-16/h5-12H,2-4,13-14H2,1H3
InChIKeySEXOFJBQVVGAJS-UHFFFAOYSA-N
XLogP5.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
CID 24799167
1-(4-ethoxybutyl)-4-methoxybenzene
CID 54183977
1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene
CID 101050292
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite
CID 170713872
1-methoxy-4-(4-methoxybutyl)benzene
CID 18345059
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
1-methoxy-4-(2-methylsulfanyloxyethoxymethyl)benzene
CID 143732018
ethane;1-methoxy-4-(4-methoxybutyl)benzene
CID 143283222
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732
3-[(4-bromophenyl)methoxy]-N-methylpropan-1-amine
CID 82831550

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene?
The IUPAC name of 1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene (CID 24799162) is 1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene.
What is the SMILES notation for 1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene?
The canonical SMILES for 1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene is COc1ccc(CCCCOCc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene?
The InChIKey is SEXOFJBQVVGAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-20-18-11-7-15(8-12-18)4-2-3-13-21-14-16-5-9-17(19)10-6-16/h5-12H,2-4,13-14H2,1H3.
What are the key properties of 1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene?
1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene has a molecular weight of 349.27 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene is sourced from PubChem (CID 24799162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).