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

C34H42O3 — CID 19810112

IUPAC[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OC(C)C(=O)c3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C34H42O3/c1-4-6-8-9-10-11-13-28-14-18-29(19-15-28)30-22-24-32(25-23-30)34(36)37-26(3)33(35)31-20-16-27(17-21-31)12-7-5-2/h14-26H,4-13H2,1-3H3
InChIKeyLZRDRFUKVISWIZ-UHFFFAOYSA-N
MW498.71 g/mol
LogP9.03
Rot. Bonds15

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

[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate (PubChem CID 19810112) has the molecular formula C34H42O3 and a molecular weight of 498.71 g/mol. Its IUPAC name is [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate.

Molecular Properties

Compound Name[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
PubChem CID19810112
Molecular FormulaC34H42O3
Molecular Weight498.71 g/mol
Exact Mass498.31
IUPAC Name[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OC(C)C(=O)c3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C34H42O3/c1-4-6-8-9-10-11-13-28-14-18-29(19-15-28)30-22-24-32(25-23-30)34(36)37-26(3)33(35)31-20-16-27(17-21-31)12-7-5-2/h14-26H,4-13H2,1-3H3
InChIKeyLZRDRFUKVISWIZ-UHFFFAOYSA-N
XLogP9.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 59.03
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-hexylphenyl)benzoate
CID 19810078
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
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
(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-octylphenyl)benzoate?
The IUPAC name of [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate (CID 19810112) is [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate.
What is the SMILES notation for [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate?
The canonical SMILES for [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate is CCCCCCCCc1ccc(-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-octylphenyl)benzoate?
The InChIKey is LZRDRFUKVISWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O3/c1-4-6-8-9-10-11-13-28-14-18-29(19-15-28)30-22-24-32(25-23-30)34(36)37-26(3)33(35)31-20-16-27(17-21-31)12-7-5-2/h14-26H,4-13H2,1-3H3.
What are the key properties of [1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate?
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate has a molecular weight of 498.71 g/mol, XLogP of 9.03, 15 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-octylphenyl)benzoate is sourced from PubChem (CID 19810112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).