1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one

C17H17BrClNO3 — CID 17392328

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2ccc(Cl)cc2Br)c1C
InChIInChI=1S/C17H17BrClNO3/c1-8-15(10(3)21)9(2)20-16(8)17(22)11(4)23-14-6-5-12(19)7-13(14)18/h5-7,11,20H,1-4H3
InChIKeyVFJKLUXJGSKUHA-UHFFFAOYSA-N
MW398.68 g/mol
LogP4.90
Rot. Bonds5

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one (PubChem CID 17392328) has the molecular formula C17H17BrClNO3 and a molecular weight of 398.68 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
PubChem CID17392328
Molecular FormulaC17H17BrClNO3
Molecular Weight398.68 g/mol
Exact Mass397.01
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2ccc(Cl)cc2Br)c1C
InChIInChI=1S/C17H17BrClNO3/c1-8-15(10(3)21)9(2)20-16(8)17(22)11(4)23-14-6-5-12(19)7-13(14)18/h5-7,11,20H,1-4H3
InChIKeyVFJKLUXJGSKUHA-UHFFFAOYSA-N
XLogP4.90
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one
CID 8938836
3-(2-bromo-4-chlorophenoxy)butan-2-one
CID 60626588
ethyl 5-[(2R)-2-(2,5-dichlorophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7185298
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 8941965
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
CID 8880777
2-(2-bromo-4-chlorophenoxy)propanoyl chloride
CID 88743448
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8935415
2-(2-bromo-4-chlorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 60626656
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
CID 45353757
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46676501
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8650801
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one (CID 17392328) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2ccc(Cl)cc2Br)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one?
The InChIKey is VFJKLUXJGSKUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO3/c1-8-15(10(3)21)9(2)20-16(8)17(22)11(4)23-14-6-5-12(19)7-13(14)18/h5-7,11,20H,1-4H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one has a molecular weight of 398.68 g/mol, XLogP of 4.90, 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-(2-bromo-4-chlorophenoxy)propan-1-one is sourced from PubChem (CID 17392328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).