[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate

C21H19BrClNO5 — CID 3912717

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESCc1cc(C(=O)COC(=O)COc2ccc(Cl)cc2Br)c(C)n1Cc1ccco1
InChIInChI=1S/C21H19BrClNO5/c1-13-8-17(14(2)24(13)10-16-4-3-7-27-16)19(25)11-29-21(26)12-28-20-6-5-15(23)9-18(20)22/h3-9H,10-12H2,1-2H3
InChIKeyZAGQNSAMFYTZPO-UHFFFAOYSA-N
MW480.74 g/mol
LogP4.97
Rot. Bonds8

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 3912717) has the molecular formula C21H19BrClNO5 and a molecular weight of 480.74 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
PubChem CID3912717
Molecular FormulaC21H19BrClNO5
Molecular Weight480.74 g/mol
Exact Mass479.01
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESCc1cc(C(=O)COC(=O)COc2ccc(Cl)cc2Br)c(C)n1Cc1ccco1
InChIInChI=1S/C21H19BrClNO5/c1-13-8-17(14(2)24(13)10-16-4-3-7-27-16)19(25)11-29-21(26)12-28-20-6-5-15(23)9-18(20)22/h3-9H,10-12H2,1-2H3
InChIKeyZAGQNSAMFYTZPO-UHFFFAOYSA-N
XLogP4.97
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.74
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate with MolForge

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Related Compounds

2-(2-chlorophenoxy)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7815844
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590398
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 2653715
3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 8976583
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 4038795
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4840926
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 4682794
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 8606513
2-(2-bromo-4-chlorophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786445
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525714
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631098
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 5218471

Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate (CID 3912717) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate is Cc1cc(C(=O)COC(=O)COc2ccc(Cl)cc2Br)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The InChIKey is ZAGQNSAMFYTZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClNO5/c1-13-8-17(14(2)24(13)10-16-4-3-7-27-16)19(25)11-29-21(26)12-28-20-6-5-15(23)9-18(20)22/h3-9H,10-12H2,1-2H3.
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate has a molecular weight of 480.74 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 3912717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).