1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone

C19H24ClNO2 — CID 110656212

IUPAC1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone
SMILESCc1ccc(Cl)c(OCC(=O)c2cc(C)n(C(C)(C)C)c2C)c1
InChIInChI=1S/C19H24ClNO2/c1-12-7-8-16(20)18(9-12)23-11-17(22)15-10-13(2)21(14(15)3)19(4,5)6/h7-10H,11H2,1-6H3
InChIKeyPAWOXHGWZCWOIS-UHFFFAOYSA-N
MW333.86 g/mol
LogP5.08
Rot. Bonds4

About 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone (PubChem CID 110656212) has the molecular formula C19H24ClNO2 and a molecular weight of 333.86 g/mol. Its IUPAC name is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone
PubChem CID110656212
Molecular FormulaC19H24ClNO2
Molecular Weight333.86 g/mol
Exact Mass333.15
IUPAC Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone
SMILESCc1ccc(Cl)c(OCC(=O)c2cc(C)n(C(C)(C)C)c2C)c1
InChIInChI=1S/C19H24ClNO2/c1-12-7-8-16(20)18(9-12)23-11-17(22)15-10-13(2)21(14(15)3)19(4,5)6/h7-10H,11H2,1-6H3
InChIKeyPAWOXHGWZCWOIS-UHFFFAOYSA-N
XLogP5.08
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.86
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-ethylphenoxy)ethanone
CID 110656179
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone
CID 110656181
2-(2,5-dichlorophenoxy)-1-(2-methoxy-4-methylphenyl)ethanone
CID 63565665
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-methoxy-5-methylanilino)ethanone
CID 110654294
2-(2-chloro-5-methylphenoxy)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103933583
1-(2-bromophenyl)-2-(2-chloro-4-methylphenoxy)ethanone
CID 62673255
2-(2-chloro-5-methylphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 78770055
2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7185034
2-(2,4-dichlorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 60625948
2-(2-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654323
2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403512
2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone
CID 60699162

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone?
The IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone (CID 110656212) is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone.
What is the SMILES notation for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone?
The canonical SMILES for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone is Cc1ccc(Cl)c(OCC(=O)c2cc(C)n(C(C)(C)C)c2C)c1.
What is the InChIKey of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone?
The InChIKey is PAWOXHGWZCWOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO2/c1-12-7-8-16(20)18(9-12)23-11-17(22)15-10-13(2)21(14(15)3)19(4,5)6/h7-10H,11H2,1-6H3.
What are the key properties of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone?
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone has a molecular weight of 333.86 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone is sourced from PubChem (CID 110656212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).