3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one

C22H28F3NO2 — CID 122418663

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)c2ccc(C(F)(F)F)[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H28F3NO2/c1-20(2,3)14-11-13(12-15(19(14)28)21(4,5)6)7-9-17(27)16-8-10-18(26-16)22(23,24)25/h8,10-12,26,28H,7,9H2,1-6H3
InChIKeyQNSLIJXVQYUCOP-UHFFFAOYSA-N
MW395.47 g/mol
LogP6.15
Rot. Bonds4

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one (PubChem CID 122418663) has the molecular formula C22H28F3NO2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one
PubChem CID122418663
Molecular FormulaC22H28F3NO2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)c2ccc(C(F)(F)F)[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H28F3NO2/c1-20(2,3)14-11-13(12-15(19(14)28)21(4,5)6)7-9-17(27)16-8-10-18(26-16)22(23,24)25/h8,10-12,26,28H,7,9H2,1-6H3
InChIKeyQNSLIJXVQYUCOP-UHFFFAOYSA-N
XLogP6.15
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one with MolForge

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Related Compounds

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CID 159967546
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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one (CID 122418663) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one is CC(C)(C)c1cc(CCC(=O)c2ccc(C(F)(F)F)[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one?
The InChIKey is QNSLIJXVQYUCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO2/c1-20(2,3)14-11-13(12-15(19(14)28)21(4,5)6)7-9-17(27)16-8-10-18(26-16)22(23,24)25/h8,10-12,26,28H,7,9H2,1-6H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one has a molecular weight of 395.47 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one is sourced from PubChem (CID 122418663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).