1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C23H22ClNO4 — CID 108758778

IUPAC1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC1)O2
InChIInChI=1S/C23H22ClNO4/c1-28-18-7-8-21-19(14-18)20(26)15-23(29-21)10-12-25(13-11-23)22(27)9-4-16-2-5-17(24)6-3-16/h2-9,14H,10-13,15H2,1H3/b9-4+
InChIKeyJXSIYPGZCZUEJT-RUDMXATFSA-N
MW411.89 g/mol
LogP4.39
Rot. Bonds3

About 1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108758778) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108758778
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC1)O2
InChIInChI=1S/C23H22ClNO4/c1-28-18-7-8-21-19(14-18)20(26)15-23(29-21)10-12-25(13-11-23)22(27)9-4-16-2-5-17(24)6-3-16/h2-9,14H,10-13,15H2,1H3/b9-4+
InChIKeyJXSIYPGZCZUEJT-RUDMXATFSA-N
XLogP4.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768690
6-chloro-1'-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758347
6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
1'-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757650
1'-[(2E,4E)-hexa-2,4-dienoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746393
6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750316
6-methoxy-1'-(3-methylbutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758735
1'-(5-chloro-2-methoxybenzoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768681
1'-[2-(4-bromophenyl)acetyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735714
1'-(2,5-difluorobenzoyl)-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735739
[4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate
CID 108735604
6-methoxy-1'-(2-phenoxyacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770200

Frequently Asked Questions

What is the IUPAC name of 1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108758778) is 1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC1)O2.
What is the InChIKey of 1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is JXSIYPGZCZUEJT-RUDMXATFSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-28-18-7-8-21-19(14-18)20(26)15-23(29-21)10-12-25(13-11-23)22(27)9-4-16-2-5-17(24)6-3-16/h2-9,14H,10-13,15H2,1H3/b9-4+.
What are the key properties of 1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 411.89 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108758778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).