1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone

C16H15ClFNO3 — CID 2668140

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C16H15ClFNO3/c1-8-15(10(3)20)9(2)19-16(8)14(21)7-22-11-4-5-13(18)12(17)6-11/h4-6,19H,7H2,1-3H3
InChIKeyRQEFASGCNIBKOF-UHFFFAOYSA-N
MW323.75 g/mol
LogP3.89
Rot. Bonds5

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone (PubChem CID 2668140) has the molecular formula C16H15ClFNO3 and a molecular weight of 323.75 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone
PubChem CID2668140
Molecular FormulaC16H15ClFNO3
Molecular Weight323.75 g/mol
Exact Mass323.07
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C16H15ClFNO3/c1-8-15(10(3)20)9(2)19-16(8)14(21)7-22-11-4-5-13(18)12(17)6-11/h4-6,19H,7H2,1-3H3
InChIKeyRQEFASGCNIBKOF-UHFFFAOYSA-N
XLogP3.89
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone (CID 2668140) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone is CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)c(Cl)c2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone?
The InChIKey is RQEFASGCNIBKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO3/c1-8-15(10(3)20)9(2)19-16(8)14(21)7-22-11-4-5-13(18)12(17)6-11/h4-6,19H,7H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone has a molecular weight of 323.75 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone is sourced from PubChem (CID 2668140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).