1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C24H23NO5 — CID 58147882

IUPAC1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccccc3)CC1)O2)CO
InChIInChI=1S/C24H23NO5/c26-16-19(27)8-6-17-7-9-22-20(14-17)21(28)15-24(30-22)10-12-25(13-11-24)23(29)18-4-2-1-3-5-18/h1-9,14,26H,10-13,15-16H2/b8-6+
InChIKeyZDKDWNJEKJVLKX-SOFGYWHQSA-N
MW405.45 g/mol
LogP2.90
Rot. Bonds4

About 1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one

1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 58147882) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID58147882
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccccc3)CC1)O2)CO
InChIInChI=1S/C24H23NO5/c26-16-19(27)8-6-17-7-9-22-20(14-17)21(28)15-24(30-22)10-12-25(13-11-24)23(29)18-4-2-1-3-5-18/h1-9,14,26H,10-13,15-16H2/b8-6+
InChIKeyZDKDWNJEKJVLKX-SOFGYWHQSA-N
XLogP2.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1'-benzoyl-6-fluorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 125498789
1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770141
6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 58147959
1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 58147879
3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932571
(E)-3-[1'-(ethylcarbamoyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932561
(E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 86712830
3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221147
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 57412108
(E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932444
(E)-3-[1'-(benzenesulfonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 87208878
N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride
CID 173032837

Frequently Asked Questions

What is the IUPAC name of 1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 58147882) is 1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one is O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccccc3)CC1)O2)CO.
What is the InChIKey of 1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is ZDKDWNJEKJVLKX-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H23NO5/c26-16-19(27)8-6-17-7-9-22-20(14-17)21(28)15-24(30-22)10-12-25(13-11-24)23(29)18-4-2-1-3-5-18/h1-9,14,26H,10-13,15-16H2/b8-6+.
What are the key properties of 1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 405.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 58147882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).