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

C23H23ClN2O4 — CID 123419493

IUPAC3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3Cl)CC1)O2)NO
InChIInChI=1S/C23H23ClN2O4/c24-19-4-2-1-3-17(19)15-26-11-9-23(10-12-26)14-20(27)18-13-16(5-7-21(18)30-23)6-8-22(28)25-29/h1-8,13,29H,9-12,14-15H2,(H,25,28)
InChIKeyVKNVSLWJBAATNA-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.86
Rot. Bonds4

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

3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide (PubChem CID 123419493) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
PubChem CID123419493
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3Cl)CC1)O2)NO
InChIInChI=1S/C23H23ClN2O4/c24-19-4-2-1-3-17(19)15-26-11-9-23(10-12-26)14-20(27)18-13-16(5-7-21(18)30-23)6-8-22(28)25-29/h1-8,13,29H,9-12,14-15H2,(H,25,28)
InChIKeyVKNVSLWJBAATNA-UHFFFAOYSA-N
XLogP3.86
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.86
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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Related Compounds

(E)-N-hydroxy-3-[1'-[(2-methylphenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 87208855
(E)-N-hydroxy-3-[1'-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 87208840
N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride
CID 173032837
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 57412108
(E)-3-[1'-[(3-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 87208817
(E)-3-[1'-(benzenesulfonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 87208878
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide
CID 51357275
(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-hydroxyprop-2-enamide
CID 51356716
3-[1'-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173032830
N-hydroxy-3-[1'-[2-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 123922862
3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 123271954
N-ethyl-6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 91400596

Frequently Asked Questions

What is the IUPAC name of 3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide (CID 123419493) is 3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide is O=C(C=Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3Cl)CC1)O2)NO.
What is the InChIKey of 3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
The InChIKey is VKNVSLWJBAATNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c24-19-4-2-1-3-17(19)15-26-11-9-23(10-12-26)14-20(27)18-13-16(5-7-21(18)30-23)6-8-22(28)25-29/h1-8,13,29H,9-12,14-15H2,(H,25,28).
What are the key properties of 3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide has a molecular weight of 426.90 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 123419493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).