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

C25H26FNO4 — CID 58147879

IUPAC1'-[2-(4-fluorophenyl)ethyl]-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(CCc3ccc(F)cc3)CC1)O2)CO
InChIInChI=1S/C25H26FNO4/c26-20-5-1-18(2-6-20)9-12-27-13-10-25(11-14-27)16-23(30)22-15-19(3-7-21(29)17-28)4-8-24(22)31-25/h1-8,15,28H,9-14,16-17H2/b7-3+
InChIKeyBXMMIBFTDJLTNP-XVNBXDOJSA-N
MW423.48 g/mol
LogP3.44
Rot. Bonds6

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

1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 58147879) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is 1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID58147879
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name1'-[2-(4-fluorophenyl)ethyl]-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(CCc3ccc(F)cc3)CC1)O2)CO
InChIInChI=1S/C25H26FNO4/c26-20-5-1-18(2-6-20)9-12-27-13-10-25(11-14-27)16-23(30)22-15-19(3-7-21(29)17-28)4-8-24(22)31-25/h1-8,15,28H,9-14,16-17H2/b7-3+
InChIKeyBXMMIBFTDJLTNP-XVNBXDOJSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.44
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

3-[1'-[2-(4-fluorophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932293
3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 123271954
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 57412108
3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221147
3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221171
1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 58147882
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide
CID 51357275
6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1'-[(1-methylindol-2-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 58147959
methyl (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-pyrrolidine]-6-yl]prop-2-enoate
CID 67071414
methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932374
methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932513
3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932571

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 58147879) is 1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(4-fluorophenyl)ethyl]-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(CCc3ccc(F)cc3)CC1)O2)CO.
What is the InChIKey of 1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is BXMMIBFTDJLTNP-XVNBXDOJSA-N. The full InChI is InChI=1S/C25H26FNO4/c26-20-5-1-18(2-6-20)9-12-27-13-10-25(11-14-27)16-23(30)22-15-19(3-7-21(29)17-28)4-8-24(22)31-25/h1-8,15,28H,9-14,16-17H2/b7-3+.
What are the key properties of 1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 423.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 58147879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).