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

C21H29NO3S — CID 23046507

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone
SMILESCCS(=O)c1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c[nH]1
InChIInChI=1S/C21H29NO3S/c1-8-26(25)17-11-14(12-22-17)18(23)13-9-15(20(2,3)4)19(24)16(10-13)21(5,6)7/h9-12,22,24H,8H2,1-7H3
InChIKeyHBHXRHMXAFDHPZ-UHFFFAOYSA-N
MW375.53 g/mol
LogP4.67
Rot. Bonds4

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

(3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone (PubChem CID 23046507) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone
PubChem CID23046507
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone
SMILESCCS(=O)c1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c[nH]1
InChIInChI=1S/C21H29NO3S/c1-8-26(25)17-11-14(12-22-17)18(23)13-9-15(20(2,3)4)19(24)16(10-13)21(5,6)7/h9-12,22,24H,8H2,1-7H3
InChIKeyHBHXRHMXAFDHPZ-UHFFFAOYSA-N
XLogP4.67
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone
CID 23046465
(5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046517
(5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 54333601
(4,5-dibromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046383
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
(3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone
CID 23046443
(3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone
CID 23046336
1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 23046326
(3,5-ditert-butyl-4-hydroxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 25142145
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone (CID 23046507) is (3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone is CCS(=O)c1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c[nH]1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone?
The InChIKey is HBHXRHMXAFDHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-8-26(25)17-11-14(12-22-17)18(23)13-9-15(20(2,3)4)19(24)16(10-13)21(5,6)7/h9-12,22,24H,8H2,1-7H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone?
(3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone has a molecular weight of 375.53 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 23046507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).