(2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate

C28H35F3O4 — CID 22913201

IUPAC(2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OCC(OC(=O)CCC)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H35F3O4/c1-3-5-6-7-8-9-11-21-12-14-22(15-13-21)23-16-18-24(19-17-23)27(33)34-20-25(28(29,30)31)35-26(32)10-4-2/h12-19,25H,3-11,20H2,1-2H3
InChIKeySJAMLSKTUHEHJG-UHFFFAOYSA-N
MW492.58 g/mol
LogP7.69
Rot. Bonds14

About (2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate

(2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate (PubChem CID 22913201) has the molecular formula C28H35F3O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is (2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate.

Molecular Properties

Compound Name(2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate
PubChem CID22913201
Molecular FormulaC28H35F3O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name(2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OCC(OC(=O)CCC)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H35F3O4/c1-3-5-6-7-8-9-11-21-12-14-22(15-13-21)23-16-18-24(19-17-23)27(33)34-20-25(28(29,30)31)35-26(32)10-4-2/h12-19,25H,3-11,20H2,1-2H3
InChIKeySJAMLSKTUHEHJG-UHFFFAOYSA-N
XLogP7.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
CID 22913306
1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate
CID 19742468
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
[1,1,1-trifluoro-3-[6-(4-octylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate
CID 22913321
[1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] heptanoate
CID 22913334
[1,1,1-trifluoro-3-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl] hexanoate
CID 22913258
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
ethyl 4-octylbenzoate
CID 19591720

Frequently Asked Questions

What is the IUPAC name of (2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate?
The IUPAC name of (2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate (CID 22913201) is (2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate.
What is the SMILES notation for (2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate?
The canonical SMILES for (2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)OCC(OC(=O)CCC)C(F)(F)F)cc2)cc1.
What is the InChIKey of (2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate?
The InChIKey is SJAMLSKTUHEHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3O4/c1-3-5-6-7-8-9-11-21-12-14-22(15-13-21)23-16-18-24(19-17-23)27(33)34-20-25(28(29,30)31)35-26(32)10-4-2/h12-19,25H,3-11,20H2,1-2H3.
What are the key properties of (2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate?
(2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate has a molecular weight of 492.58 g/mol, XLogP of 7.69, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate is sourced from PubChem (CID 22913201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).