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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Related Compounds

1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 23046352
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate
CID 23046354
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane
CID 18542035
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
CID 87833588
1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 23046291
(3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone
CID 23046507
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione
CID 57195252

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).