[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate

C19H14BrCl2NO4 — CID 3888676

IUPAC[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Br)o2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14BrCl2NO4/c1-10-7-13(11(2)23(10)12-3-4-14(21)15(22)8-12)16(24)9-26-19(25)17-5-6-18(20)27-17/h3-8H,9H2,1-2H3
InChIKeyALPZQFHMDNSBAV-UHFFFAOYSA-N
MW471.13 g/mol
LogP5.80
Rot. Bonds5

About [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 3888676) has the molecular formula C19H14BrCl2NO4 and a molecular weight of 471.13 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID3888676
Molecular FormulaC19H14BrCl2NO4
Molecular Weight471.13 g/mol
Exact Mass468.95
IUPAC Name[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Br)o2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14BrCl2NO4/c1-10-7-13(11(2)23(10)12-3-4-14(21)15(22)8-12)16(24)9-26-19(25)17-5-6-18(20)27-17/h3-8H,9H2,1-2H3
InChIKeyALPZQFHMDNSBAV-UHFFFAOYSA-N
XLogP5.80
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.13
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 3570784
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 166181591
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 3495336
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 3355777
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2403270
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394576
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 5-bromofuran-2-carboxylate
CID 8014088
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2626732
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776710
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 3372169
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4692333
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3920370

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 3888676) is [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc(Br)o2)c(C)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is ALPZQFHMDNSBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrCl2NO4/c1-10-7-13(11(2)23(10)12-3-4-14(21)15(22)8-12)16(24)9-26-19(25)17-5-6-18(20)27-17/h3-8H,9H2,1-2H3.
What are the key properties of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 471.13 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 3888676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).