1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione

C18H21BrFNO5 — CID 19896041

IUPAC1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCCOCCOCCOc1cc(N2C(=O)C(C)=C(C)C2=O)c(F)cc1Br
InChIInChI=1S/C18H21BrFNO5/c1-4-24-5-6-25-7-8-26-16-10-15(14(20)9-13(16)19)21-17(22)11(2)12(3)18(21)23/h9-10H,4-8H2,1-3H3
InChIKeyWAMJJNXOOLAMIT-UHFFFAOYSA-N
MW430.27 g/mol
LogP3.23
Rot. Bonds9

About 1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione

1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 19896041) has the molecular formula C18H21BrFNO5 and a molecular weight of 430.27 g/mol. Its IUPAC name is 1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID19896041
Molecular FormulaC18H21BrFNO5
Molecular Weight430.27 g/mol
Exact Mass429.06
IUPAC Name1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCCOCCOCCOc1cc(N2C(=O)C(C)=C(C)C2=O)c(F)cc1Br
InChIInChI=1S/C18H21BrFNO5/c1-4-24-5-6-25-7-8-26-16-10-15(14(20)9-13(16)19)21-17(22)11(2)12(3)18(21)23/h9-10H,4-8H2,1-3H3
InChIKeyWAMJJNXOOLAMIT-UHFFFAOYSA-N
XLogP3.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione (CID 19896041) is 1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione is CCOCCOCCOc1cc(N2C(=O)C(C)=C(C)C2=O)c(F)cc1Br.
What is the InChIKey of 1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is WAMJJNXOOLAMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFNO5/c1-4-24-5-6-25-7-8-26-16-10-15(14(20)9-13(16)19)21-17(22)11(2)12(3)18(21)23/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione?
1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 430.27 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 19896041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).