[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

C23H22FNO5 — CID 55419449

IUPAC[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESCc1ccc(CNC(=O)C(C)OC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C23H22FNO5/c1-15-3-5-17(6-4-15)13-25-22(26)16(2)29-23(27)21-12-11-20(30-21)14-28-19-9-7-18(24)8-10-19/h3-12,16H,13-14H2,1-2H3,(H,25,26)
InChIKeyIIKBUNFVQYQENU-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.17
Rot. Bonds8

About [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (PubChem CID 55419449) has the molecular formula C23H22FNO5 and a molecular weight of 411.43 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
PubChem CID55419449
Molecular FormulaC23H22FNO5
Molecular Weight411.43 g/mol
Exact Mass411.15
IUPAC Name[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESCc1ccc(CNC(=O)C(C)OC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C23H22FNO5/c1-15-3-5-17(6-4-15)13-25-22(26)16(2)29-23(27)21-12-11-20(30-21)14-28-19-9-7-18(24)8-10-19/h3-12,16H,13-14H2,1-2H3,(H,25,26)
InChIKeyIIKBUNFVQYQENU-UHFFFAOYSA-N
XLogP4.17
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995585
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063142
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 46692322
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31836704
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 46814083
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 8857948
N-[(4-fluorophenyl)methyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 7975174
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16519015
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791453
5-[(4-fluorophenoxy)methyl]-N-[(2-methylphenyl)methyl]furan-2-carboxamide
CID 39731102
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 46645247
N-(3-methylbutan-2-yl)-5-[(4-methylphenoxy)methyl]furan-2-carboxamide
CID 43048903

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The IUPAC name of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (CID 55419449) is [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is Cc1ccc(CNC(=O)C(C)OC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1.
What is the InChIKey of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The InChIKey is IIKBUNFVQYQENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO5/c1-15-3-5-17(6-4-15)13-25-22(26)16(2)29-23(27)21-12-11-20(30-21)14-28-19-9-7-18(24)8-10-19/h3-12,16H,13-14H2,1-2H3,(H,25,26).
What are the key properties of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 55419449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).