1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

C20H26ClNO2 — CID 23046326

IUPAC1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCC(C)(C)c1cc(CC(=O)c2c[nH]c(Cl)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H26ClNO2/c1-19(2,3)14-7-12(8-15(18(14)24)20(4,5)6)9-16(23)13-10-17(21)22-11-13/h7-8,10-11,22,24H,9H2,1-6H3
InChIKeyAUKRKHJSEOOOAR-UHFFFAOYSA-N
MW347.89 g/mol
LogP5.39
Rot. Bonds3

About 1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 23046326) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID23046326
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCC(C)(C)c1cc(CC(=O)c2c[nH]c(Cl)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H26ClNO2/c1-19(2,3)14-7-12(8-15(18(14)24)20(4,5)6)9-16(23)13-10-17(21)22-11-13/h7-8,10-11,22,24H,9H2,1-6H3
InChIKeyAUKRKHJSEOOOAR-UHFFFAOYSA-N
XLogP5.39
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.89
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 23046326) is 1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is CC(C)(C)c1cc(CC(=O)c2c[nH]c(Cl)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is AUKRKHJSEOOOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO2/c1-19(2,3)14-7-12(8-15(18(14)24)20(4,5)6)9-16(23)13-10-17(21)22-11-13/h7-8,10-11,22,24H,9H2,1-6H3.
What are the key properties of 1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 347.89 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 23046326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).