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

C22H31NO2 — CID 23046336

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone
SMILESCCCn1ccc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C22H31NO2/c1-8-10-23-11-9-15(14-23)19(24)16-12-17(21(2,3)4)20(25)18(13-16)22(5,6)7/h9,11-14,25H,8,10H2,1-7H3
InChIKeyJRZDLQBORCMUBK-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.43
Rot. Bonds4

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

(3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone (PubChem CID 23046336) 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-propylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone
PubChem CID23046336
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone
SMILESCCCn1ccc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C22H31NO2/c1-8-10-23-11-9-15(14-23)19(24)16-12-17(21(2,3)4)20(25)18(13-16)22(5,6)7/h9,11-14,25H,8,10H2,1-7H3
InChIKeyJRZDLQBORCMUBK-UHFFFAOYSA-N
XLogP5.43
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 ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 54333601
1-propylpyrrole-3-carboxylic acid
CID 70182484
(5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046272
(5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046517
(3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone
CID 23046465
(3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone
CID 23046443
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one
CID 23046494
(4,5-dibromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046383
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
CID 21480176
(3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 23046279

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone (CID 23046336) is (3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone is CCCn1ccc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone?
The InChIKey is JRZDLQBORCMUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-8-10-23-11-9-15(14-23)19(24)16-12-17(21(2,3)4)20(25)18(13-16)22(5,6)7/h9,11-14,25H,8,10H2,1-7H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone?
(3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone has a molecular weight of 341.50 g/mol, XLogP of 5.43, 4 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-propylpyrrol-3-yl)methanone is sourced from PubChem (CID 23046336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).