(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide

C22H21FN2O4 — CID 51356714

IUPAC(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(F)cc3)C1)O2)NO
InChIInChI=1S/C22H21FN2O4/c23-17-5-1-16(2-6-17)13-25-10-9-22(14-25)12-19(26)18-11-15(3-7-20(18)29-22)4-8-21(27)24-28/h1-8,11,28H,9-10,12-14H2,(H,24,27)/b8-4+
InChIKeyCIURNAXAOCAXPV-XBXARRHUSA-N
MW396.42 g/mol
LogP2.95
Rot. Bonds4

About (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide

(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide (PubChem CID 51356714) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide
PubChem CID51356714
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(F)cc3)C1)O2)NO
InChIInChI=1S/C22H21FN2O4/c23-17-5-1-16(2-6-17)13-25-10-9-22(14-25)12-19(26)18-11-15(3-7-20(18)29-22)4-8-21(27)24-28/h1-8,11,28H,9-10,12-14H2,(H,24,27)/b8-4+
InChIKeyCIURNAXAOCAXPV-XBXARRHUSA-N
XLogP2.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide (CID 51356714) is (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(F)cc3)C1)O2)NO.
What is the InChIKey of (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide?
The InChIKey is CIURNAXAOCAXPV-XBXARRHUSA-N. The full InChI is InChI=1S/C22H21FN2O4/c23-17-5-1-16(2-6-17)13-25-10-9-22(14-25)12-19(26)18-11-15(3-7-20(18)29-22)4-8-21(27)24-28/h1-8,11,28H,9-10,12-14H2,(H,24,27)/b8-4+.
What are the key properties of (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide has a molecular weight of 396.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 51356714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).