tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate

C31H34F3NO4 — CID 90961323

IUPACtert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCCC(=O)N(c2cccc(-c3ccccc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C31H34F3NO4/c1-29(2,3)39-28(37)30(4,5)38-26-19-17-22(18-20-26)11-9-16-27(36)35(31(32,33)34)25-15-10-14-24(21-25)23-12-7-6-8-13-23/h6-8,10,12-15,17-21H,9,11,16H2,1-5H3
InChIKeyJLQGHQNUHFAVMF-UHFFFAOYSA-N
MW541.61 g/mol
LogP7.73
Rot. Bonds9

About tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate

tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate (PubChem CID 90961323) has the molecular formula C31H34F3NO4 and a molecular weight of 541.61 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate
PubChem CID90961323
Molecular FormulaC31H34F3NO4
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Nametert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCCC(=O)N(c2cccc(-c3ccccc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C31H34F3NO4/c1-29(2,3)39-28(37)30(4,5)38-26-19-17-22(18-20-26)11-9-16-27(36)35(31(32,33)34)25-15-10-14-24(21-25)23-12-7-6-8-13-23/h6-8,10,12-15,17-21H,9,11,16H2,1-5H3
InChIKeyJLQGHQNUHFAVMF-UHFFFAOYSA-N
XLogP7.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate (CID 90961323) is tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate is CC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCCC(=O)N(c2cccc(-c3ccccc3)c2)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate?
The InChIKey is JLQGHQNUHFAVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3NO4/c1-29(2,3)39-28(37)30(4,5)38-26-19-17-22(18-20-26)11-9-16-27(36)35(31(32,33)34)25-15-10-14-24(21-25)23-12-7-6-8-13-23/h6-8,10,12-15,17-21H,9,11,16H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate?
tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate has a molecular weight of 541.61 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate is sourced from PubChem (CID 90961323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).