[4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate

C23H23NO6 — CID 108735604

IUPAC[4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc(OC(C)=O)cc3)CC1)O2
InChIInChI=1S/C23H23NO6/c1-15(25)29-17-5-3-16(4-6-17)22(27)24-11-9-23(10-12-24)14-20(26)19-13-18(28-2)7-8-21(19)30-23/h3-8,13H,9-12,14H2,1-2H3
InChIKeyBOUJCWQNCWLNHC-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.26
Rot. Bonds3

About [4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate

[4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate (PubChem CID 108735604) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate
PubChem CID108735604
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc(OC(C)=O)cc3)CC1)O2
InChIInChI=1S/C23H23NO6/c1-15(25)29-17-5-3-16(4-6-17)22(27)24-11-9-23(10-12-24)14-20(26)19-13-18(28-2)7-8-21(19)30-23/h3-8,13H,9-12,14H2,1-2H3
InChIKeyBOUJCWQNCWLNHC-UHFFFAOYSA-N
XLogP3.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
1'-[4-(dimethylamino)benzoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746423
1'-[4-(dimethylamino)benzoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735789
6-methoxy-1'-(thiophene-2-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735730
1'-(2,5-difluorobenzoyl)-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735739
6-methoxy-1'-(3-methylbutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758735
5,7-dimethoxy-1'-(4-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750376
1'-[2-(4-bromophenyl)acetyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735714
6-methoxy-1'-(oxolane-2-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735613
6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746420
6-methoxy-1'-(2,2,2-trifluoroacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768625
6-methoxy-1'-(2-phenoxyacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770200

Frequently Asked Questions

What is the IUPAC name of [4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate?
The IUPAC name of [4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate (CID 108735604) is [4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate.
What is the SMILES notation for [4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate?
The canonical SMILES for [4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate is COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc(OC(C)=O)cc3)CC1)O2.
What is the InChIKey of [4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate?
The InChIKey is BOUJCWQNCWLNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-15(25)29-17-5-3-16(4-6-17)22(27)24-11-9-23(10-12-24)14-20(26)19-13-18(28-2)7-8-21(19)30-23/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of [4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate?
[4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate has a molecular weight of 409.44 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate is sourced from PubChem (CID 108735604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).