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

C22H30ClNO2 — CID 23046352

IUPAC1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCCn1cc(C(=O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl
InChIInChI=1S/C22H30ClNO2/c1-8-24-13-15(12-19(24)23)18(25)11-14-9-16(21(2,3)4)20(26)17(10-14)22(5,6)7/h9-10,12-13,26H,8,11H2,1-7H3
InChIKeyFBXGXHNXOCILRG-UHFFFAOYSA-N
MW375.94 g/mol
LogP5.89
Rot. Bonds4

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

1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 23046352) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is 1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID23046352
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC Name1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCCn1cc(C(=O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl
InChIInChI=1S/C22H30ClNO2/c1-8-24-13-15(12-19(24)23)18(25)11-14-9-16(21(2,3)4)20(26)17(10-14)22(5,6)7/h9-10,12-13,26H,8,11H2,1-7H3
InChIKeyFBXGXHNXOCILRG-UHFFFAOYSA-N
XLogP5.89
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.94
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzyl-5-methylsulfinylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 23046291
(5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 54333601
1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 23046326
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
(5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046517
(4,5-dibromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046383
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
(5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046272
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one
CID 23046494
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane
CID 18542035

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 23046352) is 1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is CCn1cc(C(=O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl.
What is the InChIKey of 1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is FBXGXHNXOCILRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO2/c1-8-24-13-15(12-19(24)23)18(25)11-14-9-16(21(2,3)4)20(26)17(10-14)22(5,6)7/h9-10,12-13,26H,8,11H2,1-7H3.
What are the key properties of 1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 375.94 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 23046352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).