pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate

C22H20F6O3 — CID 18513815

IUPACpentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate
SMILESCCCCCOC(=O)C(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H20F6O3/c1-2-3-7-13-31-20(30)17(14-9-5-4-6-10-14)19(29)18-15(21(23,24)25)11-8-12-16(18)22(26,27)28/h4-6,8-12,17H,2-3,7,13H2,1H3
InChIKeyYNTZENBBOHODNM-UHFFFAOYSA-N
MW446.39 g/mol
LogP6.42
Rot. Bonds8

About pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate

pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate (PubChem CID 18513815) has the molecular formula C22H20F6O3 and a molecular weight of 446.39 g/mol. Its IUPAC name is pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Namepentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate
PubChem CID18513815
Molecular FormulaC22H20F6O3
Molecular Weight446.39 g/mol
Exact Mass446.13
IUPAC Namepentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate
SMILESCCCCCOC(=O)C(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H20F6O3/c1-2-3-7-13-31-20(30)17(14-9-5-4-6-10-14)19(29)18-15(21(23,24)25)11-8-12-16(18)22(26,27)28/h4-6,8-12,17H,2-3,7,13H2,1H3
InChIKeyYNTZENBBOHODNM-UHFFFAOYSA-N
XLogP6.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate?
The IUPAC name of pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate (CID 18513815) is pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate?
The canonical SMILES for pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate is CCCCCOC(=O)C(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccccc1.
What is the InChIKey of pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate?
The InChIKey is YNTZENBBOHODNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6O3/c1-2-3-7-13-31-20(30)17(14-9-5-4-6-10-14)19(29)18-15(21(23,24)25)11-8-12-16(18)22(26,27)28/h4-6,8-12,17H,2-3,7,13H2,1H3.
What are the key properties of pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate?
pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate has a molecular weight of 446.39 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 18513815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).