2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone

C18H20ClNO2 — CID 110656262

IUPAC2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C18H20ClNO2/c1-11-8-14(19)4-7-18(11)22-10-17(21)16-9-12(2)20(13(16)3)15-5-6-15/h4,7-9,15H,5-6,10H2,1-3H3
InChIKeyLORXQTHHGKIWSU-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.66
Rot. Bonds5

About 2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone

2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 110656262) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID110656262
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C18H20ClNO2/c1-11-8-14(19)4-7-18(11)22-10-17(21)16-9-12(2)20(13(16)3)15-5-6-15/h4,7-9,15H,5-6,10H2,1-3H3
InChIKeyLORXQTHHGKIWSU-UHFFFAOYSA-N
XLogP4.66
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110656226
2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7819359
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 110659089
2-(4-chlorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7816192
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 2564498
2-(4-chloro-2-methylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 60625071
2-(4-chloro-2-methylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 60662304
2-(4-chloro-2-methylphenoxy)-1-cyclopropylethanone
CID 63906456
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-phenoxyethanone
CID 110656364
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63764706
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528078

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 110656262) is 2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone is Cc1cc(Cl)ccc1OCC(=O)c1cc(C)n(C2CC2)c1C.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is LORXQTHHGKIWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-11-8-14(19)4-7-18(11)22-10-17(21)16-9-12(2)20(13(16)3)15-5-6-15/h4,7-9,15H,5-6,10H2,1-3H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 317.82 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110656262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).