[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C16H16ClNO4 — CID 2367525

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c(C)o1
InChIInChI=1S/C16H16ClNO4/c1-10-7-14(11(2)22-10)16(20)21-9-15(19)18-8-12-3-5-13(17)6-4-12/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyIIOAGLXDHAWAOX-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.02
Rot. Bonds5

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2367525) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2367525
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c(C)o1
InChIInChI=1S/C16H16ClNO4/c1-10-7-14(11(2)22-10)16(20)21-9-15(19)18-8-12-3-5-13(17)6-4-12/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyIIOAGLXDHAWAOX-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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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584278
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771690
[2-(2,4-dichloroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2435715
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500121
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584947
[2-(2,6-dichloroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2361469
[2-(3,4-dichloroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584847
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2098297
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7716680
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8861610
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837297
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9492099

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 2367525) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c(C)o1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is IIOAGLXDHAWAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-10-7-14(11(2)22-10)16(20)21-9-15(19)18-8-12-3-5-13(17)6-4-12/h3-7H,8-9H2,1-2H3,(H,18,19).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-[(4-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-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2367525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).