6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C21H18Cl3NO4 — CID 108735063

IUPAC6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)N1CCC2(CC1)CC(=O)c1cc(Cl)ccc1O2
InChIInChI=1S/C21H18Cl3NO4/c1-28-19-15(24)4-3-14(23)18(19)20(27)25-8-6-21(7-9-25)11-16(26)13-10-12(22)2-5-17(13)29-21/h2-5,10H,6-9,11H2,1H3
InChIKeyKJDRHJVNQUCJSO-UHFFFAOYSA-N
MW454.74 g/mol
LogP5.30
Rot. Bonds2

About 6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108735063) has the molecular formula C21H18Cl3NO4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108735063
Molecular FormulaC21H18Cl3NO4
Molecular Weight454.74 g/mol
Exact Mass453.03
IUPAC Name6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)N1CCC2(CC1)CC(=O)c1cc(Cl)ccc1O2
InChIInChI=1S/C21H18Cl3NO4/c1-28-19-15(24)4-3-14(23)18(19)20(27)25-8-6-21(7-9-25)11-16(26)13-10-12(22)2-5-17(13)29-21/h2-5,10H,6-9,11H2,1H3
InChIKeyKJDRHJVNQUCJSO-UHFFFAOYSA-N
XLogP5.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one with MolForge

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Related Compounds

1'-(3,6-dichloro-2-methoxybenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726253
1'-(2-bromobenzoyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758307
6-chloro-1'-(naphthalene-1-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758396
1'-(2-bromopropanoyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758290
1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108740027
butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108735122
6-chloro-4-oxo-N-propylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 23641501
1'-(5-chloro-2-methoxybenzoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768681
1'-(adamantane-1-carbonyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735105
1'-(2,5-difluorobenzoyl)-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735739
6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735099
1'-[2-(2,5-dichlorophenoxy)acetyl]-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757863

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108735063) is 6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is COc1c(Cl)ccc(Cl)c1C(=O)N1CCC2(CC1)CC(=O)c1cc(Cl)ccc1O2.
What is the InChIKey of 6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is KJDRHJVNQUCJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3NO4/c1-28-19-15(24)4-3-14(23)18(19)20(27)25-8-6-21(7-9-25)11-16(26)13-10-12(22)2-5-17(13)29-21/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 454.74 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108735063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).