1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C22H21Cl2NO5 — CID 108740027

IUPAC1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)c3ccc(Cl)cc3Cl)CC1)CC2=O
InChIInChI=1S/C22H21Cl2NO5/c1-28-18-6-5-15-17(26)12-22(30-19(15)20(18)29-2)7-9-25(10-8-22)21(27)14-4-3-13(23)11-16(14)24/h3-6,11H,7-10,12H2,1-2H3
InChIKeyFIIRQUKRPFWFSA-UHFFFAOYSA-N
MW450.32 g/mol
LogP4.65
Rot. Bonds3

About 1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108740027) has the molecular formula C22H21Cl2NO5 and a molecular weight of 450.32 g/mol. Its IUPAC name is 1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108740027
Molecular FormulaC22H21Cl2NO5
Molecular Weight450.32 g/mol
Exact Mass449.08
IUPAC Name1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)c3ccc(Cl)cc3Cl)CC1)CC2=O
InChIInChI=1S/C22H21Cl2NO5/c1-28-18-6-5-15-17(26)12-22(30-19(15)20(18)29-2)7-9-25(10-8-22)21(27)14-4-3-13(23)11-16(14)24/h3-6,11H,7-10,12H2,1-2H3
InChIKeyFIIRQUKRPFWFSA-UHFFFAOYSA-N
XLogP4.65
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one with MolForge

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Related Compounds

1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762660
1'-(3,4-dimethoxybenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762616
methyl 2-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108740066
N-(4-chlorophenyl)-7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 108782741
1'-[2-(4-chlorophenoxy)acetyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762711
1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762658
7,8-dimethoxy-1'-(3-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762635
1'-(furan-2-carbonyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762631
1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762640
7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739978
7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762628
3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
CID 108740098

Frequently Asked Questions

What is the IUPAC name of 1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108740027) is 1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1OC)OC1(CCN(C(=O)c3ccc(Cl)cc3Cl)CC1)CC2=O.
What is the InChIKey of 1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is FIIRQUKRPFWFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO5/c1-28-18-6-5-15-17(26)12-22(30-19(15)20(18)29-2)7-9-25(10-8-22)21(27)14-4-3-13(23)11-16(14)24/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 450.32 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108740027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).