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

C22H30O2 — CID 21363315

IUPAC1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
SMILESCCC(C)c1ccc(OC(C)OCCCCc2ccccc2)cc1
InChIInChI=1S/C22H30O2/c1-4-18(2)21-13-15-22(16-14-21)24-19(3)23-17-9-8-12-20-10-6-5-7-11-20/h5-7,10-11,13-16,18-19H,4,8-9,12,17H2,1-3H3
InChIKeyYRGDYCTUIPSQCO-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.96
Rot. Bonds10

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

1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene (PubChem CID 21363315) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
PubChem CID21363315
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
SMILESCCC(C)c1ccc(OC(C)OCCCCc2ccccc2)cc1
InChIInChI=1S/C22H30O2/c1-4-18(2)21-13-15-22(16-14-21)24-19(3)23-17-9-8-12-20-10-6-5-7-11-20/h5-7,10-11,13-16,18-19H,4,8-9,12,17H2,1-3H3
InChIKeyYRGDYCTUIPSQCO-UHFFFAOYSA-N
XLogP5.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
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1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene
CID 88993256
2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl furan-2-carboxylate
CID 20721855
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene?
The IUPAC name of 1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene (CID 21363315) is 1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene?
The canonical SMILES for 1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene is CCC(C)c1ccc(OC(C)OCCCCc2ccccc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene?
The InChIKey is YRGDYCTUIPSQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-4-18(2)21-13-15-22(16-14-21)24-19(3)23-17-9-8-12-20-10-6-5-7-11-20/h5-7,10-11,13-16,18-19H,4,8-9,12,17H2,1-3H3.
What are the key properties of 1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene?
1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene has a molecular weight of 326.48 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene is sourced from PubChem (CID 21363315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).