[3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate

C22H19Cl2NO5 — CID 108758625

IUPAC[3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)cc(Cl)c2O3)c1
InChIInChI=1S/C22H19Cl2NO5/c1-13(26)29-16-4-2-3-14(9-16)21(28)25-7-5-22(6-8-25)12-19(27)17-10-15(23)11-18(24)20(17)30-22/h2-4,9-11H,5-8,12H2,1H3
InChIKeyIPULTTPDLVOVHA-UHFFFAOYSA-N
MW448.30 g/mol
LogP4.56
Rot. Bonds2

About [3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate

[3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate (PubChem CID 108758625) has the molecular formula C22H19Cl2NO5 and a molecular weight of 448.30 g/mol. Its IUPAC name is [3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate
PubChem CID108758625
Molecular FormulaC22H19Cl2NO5
Molecular Weight448.30 g/mol
Exact Mass447.06
IUPAC Name[3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)cc(Cl)c2O3)c1
InChIInChI=1S/C22H19Cl2NO5/c1-13(26)29-16-4-2-3-14(9-16)21(28)25-7-5-22(6-8-25)12-19(27)17-10-15(23)11-18(24)20(17)30-22/h2-4,9-11H,5-8,12H2,1H3
InChIKeyIPULTTPDLVOVHA-UHFFFAOYSA-N
XLogP4.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1'-(3-methoxybenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750281
6,8-dichloro-1'-(4-ethoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758658
6-chloro-1'-(3-chlorobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750284
methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108726226
1'-benzoyl-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726147
6,8-dichloro-1'-(furan-2-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758643
6,8-dichloro-1'-(5-methylfuran-2-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735582
6,8-dichloro-1'-[2-(4-methoxyphenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735520
6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735508
1'-benzoyl-8-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 100761498
6-chloro-7-methyl-1'-(3-phenoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735196
7,8-dimethoxy-1'-(3-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762635

Frequently Asked Questions

What is the IUPAC name of [3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate?
The IUPAC name of [3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate (CID 108758625) is [3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate.
What is the SMILES notation for [3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate?
The canonical SMILES for [3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)cc(Cl)c2O3)c1.
What is the InChIKey of [3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate?
The InChIKey is IPULTTPDLVOVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO5/c1-13(26)29-16-4-2-3-14(9-16)21(28)25-7-5-22(6-8-25)12-19(27)17-10-15(23)11-18(24)20(17)30-22/h2-4,9-11H,5-8,12H2,1H3.
What are the key properties of [3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate?
[3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate has a molecular weight of 448.30 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate is sourced from PubChem (CID 108758625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).