[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C16H16ClNO4 — CID 2434453

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCc2ccccc2Cl)c(C)o1
InChIInChI=1S/C16H16ClNO4/c1-10-7-13(11(2)22-10)16(20)21-9-15(19)18-8-12-5-3-4-6-14(12)17/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyWSNJEFKSEDBUDA-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.02
Rot. Bonds5

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2434453) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2434453
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCc2ccccc2Cl)c(C)o1
InChIInChI=1S/C16H16ClNO4/c1-10-7-13(11(2)22-10)16(20)21-9-15(19)18-8-12-5-3-4-6-14(12)17/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyWSNJEFKSEDBUDA-UHFFFAOYSA-N
XLogP3.02
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 2434453) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)NCc2ccccc2Cl)c(C)o1.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is WSNJEFKSEDBUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-10-7-13(11(2)22-10)16(20)21-9-15(19)18-8-12-5-3-4-6-14(12)17/h3-7H,8-9H2,1-2H3,(H,18,19).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 321.76 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2434453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).