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

C21H28BrNO2 — CID 23046517

IUPAC(5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
SMILESCCn1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Br
InChIInChI=1S/C21H28BrNO2/c1-8-23-12-14(11-17(23)22)18(24)13-9-15(20(2,3)4)19(25)16(10-13)21(5,6)7/h9-12,25H,8H2,1-7H3
InChIKeyJVLNSHBBGOOJLG-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.80
Rot. Bonds3

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

(5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone (PubChem CID 23046517) has the molecular formula C21H28BrNO2 and a molecular weight of 406.36 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
PubChem CID23046517
Molecular FormulaC21H28BrNO2
Molecular Weight406.36 g/mol
Exact Mass405.13
IUPAC Name(5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
SMILESCCn1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Br
InChIInChI=1S/C21H28BrNO2/c1-8-23-12-14(11-17(23)22)18(24)13-9-15(20(2,3)4)19(25)16(10-13)21(5,6)7/h9-12,25H,8H2,1-7H3
InChIKeyJVLNSHBBGOOJLG-UHFFFAOYSA-N
XLogP5.80
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4,5-dibromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046383
(5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 54333601
(5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046272
(3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone
CID 23046336
(3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone
CID 23046507
1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 23046352
(3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone
CID 23046443
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
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)-(4-ethyl-1H-pyrrol-3-yl)methanone
CID 23046465
(3,5-ditert-butyl-4-hydroxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 25142145

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
The IUPAC name of (5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone (CID 23046517) is (5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone.
What is the SMILES notation for (5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
The canonical SMILES for (5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone is CCn1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Br.
What is the InChIKey of (5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
The InChIKey is JVLNSHBBGOOJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO2/c1-8-23-12-14(11-17(23)22)18(24)13-9-15(20(2,3)4)19(25)16(10-13)21(5,6)7/h9-12,25H,8H2,1-7H3.
What are the key properties of (5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
(5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone has a molecular weight of 406.36 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone is sourced from PubChem (CID 23046517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).