bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate

C30H26F2O2 — CID 143114592

IUPACbis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate
SMILESCCCCc1ccc(-c2ccc(C(=O)OC(c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C30H26F2O2/c1-2-3-4-21-5-7-22(8-6-21)23-9-11-26(12-10-23)30(33)34-29(24-13-17-27(31)18-14-24)25-15-19-28(32)20-16-25/h5-20,29H,2-4H2,1H3
InChIKeyHLLFIWCJCHOAEB-UHFFFAOYSA-N
MW456.53 g/mol
LogP7.92
Rot. Bonds8

About bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate

bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate (PubChem CID 143114592) has the molecular formula C30H26F2O2 and a molecular weight of 456.53 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate
PubChem CID143114592
Molecular FormulaC30H26F2O2
Molecular Weight456.53 g/mol
Exact Mass456.19
IUPAC Namebis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate
SMILESCCCCc1ccc(-c2ccc(C(=O)OC(c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C30H26F2O2/c1-2-3-4-21-5-7-22(8-6-21)23-9-11-26(12-10-23)30(33)34-29(24-13-17-27(31)18-14-24)25-15-19-28(32)20-16-25/h5-20,29H,2-4H2,1H3
InChIKeyHLLFIWCJCHOAEB-UHFFFAOYSA-N
XLogP7.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
CID 54440327
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
CID 22913306
[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
CID 23125991
[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate
CID 121293577
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
CID 121293643
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate?
The IUPAC name of bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate (CID 143114592) is bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate.
What is the SMILES notation for bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate?
The canonical SMILES for bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate is CCCCc1ccc(-c2ccc(C(=O)OC(c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate?
The InChIKey is HLLFIWCJCHOAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2O2/c1-2-3-4-21-5-7-22(8-6-21)23-9-11-26(12-10-23)30(33)34-29(24-13-17-27(31)18-14-24)25-15-19-28(32)20-16-25/h5-20,29H,2-4H2,1H3.
What are the key properties of bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate?
bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate has a molecular weight of 456.53 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate is sourced from PubChem (CID 143114592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).