(3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone

C21H29NO2 — CID 23046465

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone
SMILESCCc1c[nH]cc1C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H29NO2/c1-8-13-11-22-12-15(13)18(23)14-9-16(20(2,3)4)19(24)17(10-14)21(5,6)7/h9-12,22,24H,8H2,1-7H3
InChIKeyNSPIVRGQCNAUOU-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.11
Rot. Bonds3

About (3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone

(3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone (PubChem CID 23046465) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone
PubChem CID23046465
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone
SMILESCCc1c[nH]cc1C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H29NO2/c1-8-13-11-22-12-15(13)18(23)14-9-16(20(2,3)4)19(24)17(10-14)21(5,6)7/h9-12,22,24H,8H2,1-7H3
InChIKeyNSPIVRGQCNAUOU-UHFFFAOYSA-N
XLogP5.11
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4,5-dibromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046383
(3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 23046279
(3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone
CID 23046507
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
(3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone
CID 23046336
(3,5-ditert-butyl-4-hydroxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 25142145
CID 153384878
CID 153384878
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
3-[3-tert-butyl-5-(3,5-ditert-butyl-4-hydroxybenzoyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 168860793
(5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 54333601
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
(5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046517

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone (CID 23046465) is (3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone is CCc1c[nH]cc1C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone?
The InChIKey is NSPIVRGQCNAUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-8-13-11-22-12-15(13)18(23)14-9-16(20(2,3)4)19(24)17(10-14)21(5,6)7/h9-12,22,24H,8H2,1-7H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone?
(3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone has a molecular weight of 327.47 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 23046465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).