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

C22H22N2O4 — CID 51051073

IUPAC(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl)-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)C1)O2)NO
InChIInChI=1S/C22H22N2O4/c25-19-13-22(10-11-24(15-22)14-17-4-2-1-3-5-17)28-20-8-6-16(12-18(19)20)7-9-21(26)23-27/h1-9,12,27H,10-11,13-15H2,(H,23,26)/b9-7+
InChIKeyTWTUJMUGLFWIIG-VQHVLOKHSA-N
MW378.43 g/mol
LogP2.82
Rot. Bonds4

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

(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl)-N-hydroxyprop-2-enamide (PubChem CID 51051073) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl)-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl)-N-hydroxyprop-2-enamide
PubChem CID51051073
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl)-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)C1)O2)NO
InChIInChI=1S/C22H22N2O4/c25-19-13-22(10-11-24(15-22)14-17-4-2-1-3-5-17)28-20-8-6-16(12-18(19)20)7-9-21(26)23-27/h1-9,12,27H,10-11,13-15H2,(H,23,26)/b9-7+
InChIKeyTWTUJMUGLFWIIG-VQHVLOKHSA-N
XLogP2.82
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.82
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'-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl)-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl)-N-hydroxyprop-2-enamide (CID 51051073) is (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl)-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl)-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl)-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)C1)O2)NO.
What is the InChIKey of (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl)-N-hydroxyprop-2-enamide?
The InChIKey is TWTUJMUGLFWIIG-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-19-13-22(10-11-24(15-22)14-17-4-2-1-3-5-17)28-20-8-6-16(12-18(19)20)7-9-21(26)23-27/h1-9,12,27H,10-11,13-15H2,(H,23,26)/b9-7+.
What are the key properties of (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl)-N-hydroxyprop-2-enamide?
(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl)-N-hydroxyprop-2-enamide has a molecular weight of 378.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl)-N-hydroxyprop-2-enamide is sourced from PubChem (CID 51051073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).