[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate

C14H11BrClNO4 — CID 2381941

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H11BrClNO4/c15-12-6-5-11(21-12)14(19)20-8-13(18)17-7-9-1-3-10(16)4-2-9/h1-6H,7-8H2,(H,17,18)
InChIKeyPZPZJQFBLSJZQC-UHFFFAOYSA-N
MW372.60 g/mol
LogP3.17
Rot. Bonds5

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 2381941) has the molecular formula C14H11BrClNO4 and a molecular weight of 372.60 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID2381941
Molecular FormulaC14H11BrClNO4
Molecular Weight372.60 g/mol
Exact Mass370.96
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H11BrClNO4/c15-12-6-5-11(21-12)14(19)20-8-13(18)17-7-9-1-3-10(16)4-2-9/h1-6H,7-8H2,(H,17,18)
InChIKeyPZPZJQFBLSJZQC-UHFFFAOYSA-N
XLogP3.17
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.60
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 2381941) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate is O=C(COC(=O)c1ccc(Br)o1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is PZPZJQFBLSJZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO4/c15-12-6-5-11(21-12)14(19)20-8-13(18)17-7-9-1-3-10(16)4-2-9/h1-6H,7-8H2,(H,17,18).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 372.60 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2381941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).