[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate

C14H12BrNO4 — CID 4166009

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)NCc1ccco1
InChIInChI=1S/C14H12BrNO4/c15-11-4-1-3-10(7-11)14(18)20-9-13(17)16-8-12-5-2-6-19-12/h1-7H,8-9H2,(H,16,17)
InChIKeyQAWIORFTXHVQCT-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.52
Rot. Bonds5

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate (PubChem CID 4166009) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate
PubChem CID4166009
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)NCc1ccco1
InChIInChI=1S/C14H12BrNO4/c15-11-4-1-3-10(7-11)14(18)20-9-13(17)16-8-12-5-2-6-19-12/h1-7H,8-9H2,(H,16,17)
InChIKeyQAWIORFTXHVQCT-UHFFFAOYSA-N
XLogP2.52
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate (CID 4166009) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate is O=C(COC(=O)c1cccc(Br)c1)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate?
The InChIKey is QAWIORFTXHVQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c15-11-4-1-3-10(7-11)14(18)20-9-13(17)16-8-12-5-2-6-19-12/h1-7H,8-9H2,(H,16,17).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate has a molecular weight of 338.16 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 4166009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).