4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C18H19BrN2O5 — CID 16501900

IUPAC4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2cccc(Br)c2)c1C
InChIInChI=1S/C18H19BrN2O5/c1-4-25-18(24)16-10(2)15(11(3)20-16)17(23)26-9-14(22)21-13-7-5-6-12(19)8-13/h5-8,20H,4,9H2,1-3H3,(H,21,22)
InChIKeyHPPCAQJCDRWWTI-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.37
Rot. Bonds6

About 4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 16501900) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is 4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID16501900
Molecular FormulaC18H19BrN2O5
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Name4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2cccc(Br)c2)c1C
InChIInChI=1S/C18H19BrN2O5/c1-4-25-18(24)16-10(2)15(11(3)20-16)17(23)26-9-14(22)21-13-7-5-6-12(19)8-13/h5-8,20H,4,9H2,1-3H3,(H,21,22)
InChIKeyHPPCAQJCDRWWTI-UHFFFAOYSA-N
XLogP3.37
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-ethyl 4-O-[2-(3-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278728
diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 10342227
2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 29155974
4-O-[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198709
4-O-[2-(2,6-diethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198728
4-O-[2-(4-chloroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278748
2-O-ethyl 4-O-[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601285
4-O-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278720
[2-(3-fluoroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597455
2-O-ethyl 4-O-[2-(naphthalen-1-ylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198711
2-O-[2-(4-butylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278544
2-O-ethyl 4-O-[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198768

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 16501900) is 4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2cccc(Br)c2)c1C.
What is the InChIKey of 4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is HPPCAQJCDRWWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-4-25-18(24)16-10(2)15(11(3)20-16)17(23)26-9-14(22)21-13-7-5-6-12(19)8-13/h5-8,20H,4,9H2,1-3H3,(H,21,22).
What are the key properties of 4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 423.26 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 16501900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).