(3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone

C22H31NO2 — CID 23046279

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)n1C
InChIInChI=1S/C22H31NO2/c1-13-10-16(14(2)23(13)9)19(24)15-11-17(21(3,4)5)20(25)18(12-15)22(6,7)8/h10-12,25H,1-9H3
InChIKeyVOQXHFFSQRZHPM-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.17
Rot. Bonds2

About (3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone

(3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone (PubChem CID 23046279) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone
PubChem CID23046279
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)n1C
InChIInChI=1S/C22H31NO2/c1-13-10-16(14(2)23(13)9)19(24)15-11-17(21(3,4)5)20(25)18(12-15)22(6,7)8/h10-12,25H,1-9H3
InChIKeyVOQXHFFSQRZHPM-UHFFFAOYSA-N
XLogP5.17
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone (CID 23046279) is (3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone is Cc1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)n1C.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone?
The InChIKey is VOQXHFFSQRZHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-13-10-16(14(2)23(13)9)19(24)15-11-17(21(3,4)5)20(25)18(12-15)22(6,7)8/h10-12,25H,1-9H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone?
(3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone has a molecular weight of 341.50 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone is sourced from PubChem (CID 23046279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).