4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid

C18H20BrNO6 — CID 68573585

IUPAC4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid
SMILESCCOC(=O)CC(=O)N(Cc1ccc(Br)cc1)C1=C(C(=O)O)C(C)OC1
InChIInChI=1S/C18H20BrNO6/c1-3-25-16(22)8-15(21)20(9-12-4-6-13(19)7-5-12)14-10-26-11(2)17(14)18(23)24/h4-7,11H,3,8-10H2,1-2H3,(H,23,24)
InChIKeyORIRKMJKQQVXOU-UHFFFAOYSA-N
MW426.26 g/mol
LogP2.49
Rot. Bonds7

About 4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid

4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid (PubChem CID 68573585) has the molecular formula C18H20BrNO6 and a molecular weight of 426.26 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid
PubChem CID68573585
Molecular FormulaC18H20BrNO6
Molecular Weight426.26 g/mol
Exact Mass425.05
IUPAC Name4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid
SMILESCCOC(=O)CC(=O)N(Cc1ccc(Br)cc1)C1=C(C(=O)O)C(C)OC1
InChIInChI=1S/C18H20BrNO6/c1-3-25-16(22)8-15(21)20(9-12-4-6-13(19)7-5-12)14-10-26-11(2)17(14)18(23)24/h4-7,11H,3,8-10H2,1-2H3,(H,23,24)
InChIKeyORIRKMJKQQVXOU-UHFFFAOYSA-N
XLogP2.49
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid?
The IUPAC name of 4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid (CID 68573585) is 4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid.
What is the SMILES notation for 4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid?
The canonical SMILES for 4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid is CCOC(=O)CC(=O)N(Cc1ccc(Br)cc1)C1=C(C(=O)O)C(C)OC1.
What is the InChIKey of 4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid?
The InChIKey is ORIRKMJKQQVXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO6/c1-3-25-16(22)8-15(21)20(9-12-4-6-13(19)7-5-12)14-10-26-11(2)17(14)18(23)24/h4-7,11H,3,8-10H2,1-2H3,(H,23,24).
What are the key properties of 4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid?
4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid has a molecular weight of 426.26 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-2,5-dihydrofuran-3-carboxylic acid is sourced from PubChem (CID 68573585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).