[1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate

C17H16ClNO4 — CID 46624947

IUPAC[1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
SMILESC=CCNC(=O)C(C)OC(=O)c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C17H16ClNO4/c1-3-10-19-16(20)11(2)22-17(21)15-9-8-14(23-15)12-6-4-5-7-13(12)18/h3-9,11H,1,10H2,2H3,(H,19,20)
InChIKeyBXEIAFLAFDIEEL-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.45
Rot. Bonds6

About [1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate (PubChem CID 46624947) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
PubChem CID46624947
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
SMILESC=CCNC(=O)C(C)OC(=O)c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C17H16ClNO4/c1-3-10-19-16(20)11(2)22-17(21)15-9-8-14(23-15)12-6-4-5-7-13(12)18/h3-9,11H,1,10H2,2H3,(H,19,20)
InChIKeyBXEIAFLAFDIEEL-UHFFFAOYSA-N
XLogP3.45
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 43026763
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 43026775
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 8951363
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55420956
5-(2-chlorophenyl)-N-ethylfuran-2-carboxamide
CID 51188744
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18091738
5-(2-chlorophenyl)-N-(1-methoxypropan-2-yl)furan-2-carboxamide
CID 18161050
5-(2-chlorophenyl)-N-[2-(methylamino)propyl]furan-2-carboxamide;hydrochloride
CID 120827077
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 9060715
5-(2-chlorophenyl)-N-propylfuran-2-carboxamide
CID 5262410
5-(2-chlorophenyl)-N-(5-methylhexan-2-yl)furan-2-carboxamide
CID 16560702
5-(2-chlorophenyl)-N-(1-hydroxypropan-2-yl)-N-methylfuran-2-carboxamide
CID 109388273

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate (CID 46624947) is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate is C=CCNC(=O)C(C)OC(=O)c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate?
The InChIKey is BXEIAFLAFDIEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-3-10-19-16(20)11(2)22-17(21)15-9-8-14(23-15)12-6-4-5-7-13(12)18/h3-9,11H,1,10H2,2H3,(H,19,20).
What are the key properties of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate?
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate has a molecular weight of 333.77 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate is sourced from PubChem (CID 46624947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).