1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene

C27H38O2 — CID 88993256

IUPAC1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene
SMILESCCC(C)c1ccc(OC(C)OCCCc2cccc(C3CCCCC3)c2)cc1
InChIInChI=1S/C27H38O2/c1-4-21(2)24-15-17-27(18-16-24)29-22(3)28-19-9-11-23-10-8-14-26(20-23)25-12-6-5-7-13-25/h8,10,14-18,20-22,25H,4-7,9,11-13,19H2,1-3H3
InChIKeyOZKCERGLPBTZNH-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.62
Rot. Bonds10

About 1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene

1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene (PubChem CID 88993256) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene
PubChem CID88993256
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene
SMILESCCC(C)c1ccc(OC(C)OCCCc2cccc(C3CCCCC3)c2)cc1
InChIInChI=1S/C27H38O2/c1-4-21(2)24-15-17-27(18-16-24)29-22(3)28-19-9-11-23-10-8-14-26(20-23)25-12-6-5-7-13-25/h8,10,14-18,20-22,25H,4-7,9,11-13,19H2,1-3H3
InChIKeyOZKCERGLPBTZNH-UHFFFAOYSA-N
XLogP7.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.62
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

1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
CID 21363315
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
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
1-butan-2-yl-4-[1-[2-(4-cyclohexylphenyl)ethoxy]-2-methylpropoxy]benzene
CID 89343379
1-butan-2-yl-4-[1-[2-(4-pentan-3-ylphenyl)ethoxy]ethoxy]benzene
CID 145055463
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
CID 58037077
1-cyclohexyl-4-[2-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethoxy]benzene
CID 90780259
1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
CID 58079015
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
1-butan-2-yl-3-[3-(4-butan-2-ylphenyl)propyl]benzene
CID 123964762
bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);bis(triphenylsulfanium)
CID 160574723

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene?
The IUPAC name of 1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene (CID 88993256) is 1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene?
The canonical SMILES for 1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene is CCC(C)c1ccc(OC(C)OCCCc2cccc(C3CCCCC3)c2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene?
The InChIKey is OZKCERGLPBTZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O2/c1-4-21(2)24-15-17-27(18-16-24)29-22(3)28-19-9-11-23-10-8-14-26(20-23)25-12-6-5-7-13-25/h8,10,14-18,20-22,25H,4-7,9,11-13,19H2,1-3H3.
What are the key properties of 1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene?
1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene has a molecular weight of 394.60 g/mol, XLogP of 7.62, 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-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene is sourced from PubChem (CID 88993256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).