2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone

C18H19ClFNO4S — CID 8579813

IUPAC2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(F)c(Cl)c2)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19ClFNO4S/c1-11-7-15(12(2)21(11)13-5-6-26(23,24)10-13)18(22)9-25-14-3-4-17(20)16(19)8-14/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m1/s1
InChIKeyBYISXWSQPXNARV-CYBMUJFWSA-N
MW399.87 g/mol
LogP3.52
Rot. Bonds5

About 2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone

2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 8579813) has the molecular formula C18H19ClFNO4S and a molecular weight of 399.87 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID8579813
Molecular FormulaC18H19ClFNO4S
Molecular Weight399.87 g/mol
Exact Mass399.07
IUPAC Name2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(F)c(Cl)c2)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19ClFNO4S/c1-11-7-15(12(2)21(11)13-5-6-26(23,24)10-13)18(22)9-25-14-3-4-17(20)16(19)8-14/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m1/s1
InChIKeyBYISXWSQPXNARV-CYBMUJFWSA-N
XLogP3.52
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7816192
2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7819359
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 26050918
4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 42900532
1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 8604729
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chlorobenzoate
CID 7775591
2-(3-chloro-4-fluorophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60624523
2-(3-chlorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110656226
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 55304913
2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18085169
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017395
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-yloxyethanone
CID 51914835

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 8579813) is 2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)COc2ccc(F)c(Cl)c2)c(C)n1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is BYISXWSQPXNARV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19ClFNO4S/c1-11-7-15(12(2)21(11)13-5-6-26(23,24)10-13)18(22)9-25-14-3-4-17(20)16(19)8-14/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 399.87 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 8579813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).