1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene

C21H28O3 — CID 90919923

IUPAC1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
SMILESCCC(C)c1ccc(OC(C)OCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C21H28O3/c1-5-17(3)19-8-12-21(13-9-19)24-18(4)22-14-15-23-20-10-6-16(2)7-11-20/h6-13,17-18H,5,14-15H2,1-4H3
InChIKeyAAVXSJGPACZDAU-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.33
Rot. Bonds9

About 1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene

1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene (PubChem CID 90919923) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
PubChem CID90919923
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
SMILESCCC(C)c1ccc(OC(C)OCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C21H28O3/c1-5-17(3)19-8-12-21(13-9-19)24-18(4)22-14-15-23-20-10-6-16(2)7-11-20/h6-13,17-18H,5,14-15H2,1-4H3
InChIKeyAAVXSJGPACZDAU-UHFFFAOYSA-N
XLogP5.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-[2-[1-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 146697935
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene
CID 20722011
1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-2-methylnaphthalene
CID 20722033
1-(1-butoxyethoxy)-4-methylbenzene
CID 91451977
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
CID 58037077
1-[(2R)-butan-2-yl]-4-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2282958
1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene
CID 21363352
1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
CID 58079015
1-butan-2-yl-4-[1-[2-(4-pentan-3-ylphenyl)ethoxy]ethoxy]benzene
CID 145055463
1-methoxy-4-[2-[1-[4-(3-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 91223040

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene?
The IUPAC name of 1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene (CID 90919923) is 1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene?
The canonical SMILES for 1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene is CCC(C)c1ccc(OC(C)OCCOc2ccc(C)cc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene?
The InChIKey is AAVXSJGPACZDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-5-17(3)19-8-12-21(13-9-19)24-18(4)22-14-15-23-20-10-6-16(2)7-11-20/h6-13,17-18H,5,14-15H2,1-4H3.
What are the key properties of 1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene?
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene has a molecular weight of 328.45 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene is sourced from PubChem (CID 90919923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).