3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one

C22H31NO2 — CID 23046494

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one
SMILESCn1ccc(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C22H31NO2/c1-21(2,3)17-12-15(13-18(20(17)25)22(4,5)6)8-9-19(24)16-10-11-23(7)14-16/h10-14,25H,8-9H2,1-7H3
InChIKeyGKQAIMYFCWRMAL-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.14
Rot. Bonds4

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one (PubChem CID 23046494) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one
PubChem CID23046494
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one
SMILESCn1ccc(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C22H31NO2/c1-21(2,3)17-12-15(13-18(20(17)25)22(4,5)6)8-9-19(24)16-10-11-23(7)14-16/h10-14,25H,8-9H2,1-7H3
InChIKeyGKQAIMYFCWRMAL-UHFFFAOYSA-N
XLogP5.14
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one (CID 23046494) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one is Cn1ccc(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one?
The InChIKey is GKQAIMYFCWRMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-21(2,3)17-12-15(13-18(20(17)25)22(4,5)6)8-9-19(24)16-10-11-23(7)14-16/h10-14,25H,8-9H2,1-7H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one has a molecular weight of 341.50 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one is sourced from PubChem (CID 23046494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).