[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate

C32H38O3 — CID 19810078

IUPAC[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)OC(C)C(=O)c3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C32H38O3/c1-4-6-8-9-11-26-12-16-27(17-13-26)28-20-22-30(23-21-28)32(34)35-24(3)31(33)29-18-14-25(15-19-29)10-7-5-2/h12-24H,4-11H2,1-3H3
InChIKeyMGYSALUGHLDJQG-UHFFFAOYSA-N
MW470.65 g/mol
LogP8.25
Rot. Bonds13

About [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate

[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate (PubChem CID 19810078) has the molecular formula C32H38O3 and a molecular weight of 470.65 g/mol. Its IUPAC name is [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate.

Molecular Properties

Compound Name[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
PubChem CID19810078
Molecular FormulaC32H38O3
Molecular Weight470.65 g/mol
Exact Mass470.28
IUPAC Name[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)OC(C)C(=O)c3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C32H38O3/c1-4-6-8-9-11-26-12-16-27(17-13-26)28-20-22-30(23-21-28)32(34)35-24(3)31(33)29-18-14-25(15-19-29)10-7-5-2/h12-24H,4-11H2,1-3H3
InChIKeyMGYSALUGHLDJQG-UHFFFAOYSA-N
XLogP8.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate
CID 67861077
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate
CID 19742468
bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate
CID 143114592
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
CID 22913306
[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate
CID 19810151

Frequently Asked Questions

What is the IUPAC name of [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate?
The IUPAC name of [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate (CID 19810078) is [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate.
What is the SMILES notation for [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate?
The canonical SMILES for [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate is CCCCCCc1ccc(-c2ccc(C(=O)OC(C)C(=O)c3ccc(CCCC)cc3)cc2)cc1.
What is the InChIKey of [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate?
The InChIKey is MGYSALUGHLDJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O3/c1-4-6-8-9-11-26-12-16-27(17-13-26)28-20-22-30(23-21-28)32(34)35-24(3)31(33)29-18-14-25(15-19-29)10-7-5-2/h12-24H,4-11H2,1-3H3.
What are the key properties of [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate?
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate has a molecular weight of 470.65 g/mol, XLogP of 8.25, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate is sourced from PubChem (CID 19810078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).