[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate

C18H19BrFNO3 — CID 9388023

IUPAC[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Br)cc2F)c(C)n1C(C)C
InChIInChI=1S/C18H19BrFNO3/c1-10(2)21-11(3)7-15(12(21)4)17(22)9-24-18(23)14-6-5-13(19)8-16(14)20/h5-8,10H,9H2,1-4H3
InChIKeyPHXKJABZOTXJAT-UHFFFAOYSA-N
MW396.26 g/mol
LogP4.63
Rot. Bonds5

About [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate (PubChem CID 9388023) has the molecular formula C18H19BrFNO3 and a molecular weight of 396.26 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
PubChem CID9388023
Molecular FormulaC18H19BrFNO3
Molecular Weight396.26 g/mol
Exact Mass395.05
IUPAC Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Br)cc2F)c(C)n1C(C)C
InChIInChI=1S/C18H19BrFNO3/c1-10(2)21-11(3)7-15(12(21)4)17(22)9-24-18(23)14-6-5-13(19)8-16(14)20/h5-8,10H,9H2,1-4H3
InChIKeyPHXKJABZOTXJAT-UHFFFAOYSA-N
XLogP4.63
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620643
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388018
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 7797701
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507434
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42984340
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 46792855
[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387877
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8530122
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775320
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7821351
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204096
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 166181591

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate (CID 9388023) is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate is Cc1cc(C(=O)COC(=O)c2ccc(Br)cc2F)c(C)n1C(C)C.
What is the InChIKey of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is PHXKJABZOTXJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO3/c1-10(2)21-11(3)7-15(12(21)4)17(22)9-24-18(23)14-6-5-13(19)8-16(14)20/h5-8,10H,9H2,1-4H3.
What are the key properties of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 396.26 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9388023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).