3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one

C24H26ClNO2 — CID 108754007

IUPAC3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCC2(C=Cc3cc(-c4ccccc4)ccc3O2)CC1
InChIInChI=1S/C24H26ClNO2/c1-23(2,17-25)22(27)26-14-12-24(13-15-26)11-10-20-16-19(8-9-21(20)28-24)18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3
InChIKeyVDEQYBSWUBGBLP-UHFFFAOYSA-N
MW395.93 g/mol
LogP5.39
Rot. Bonds3

About 3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one

3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one (PubChem CID 108754007) has the molecular formula C24H26ClNO2 and a molecular weight of 395.93 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one
PubChem CID108754007
Molecular FormulaC24H26ClNO2
Molecular Weight395.93 g/mol
Exact Mass395.17
IUPAC Name3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCC2(C=Cc3cc(-c4ccccc4)ccc3O2)CC1
InChIInChI=1S/C24H26ClNO2/c1-23(2,17-25)22(27)26-14-12-24(13-15-26)11-10-20-16-19(8-9-21(20)28-24)18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3
InChIKeyVDEQYBSWUBGBLP-UHFFFAOYSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one (CID 108754007) is 3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one is CC(C)(CCl)C(=O)N1CCC2(C=Cc3cc(-c4ccccc4)ccc3O2)CC1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one?
The InChIKey is VDEQYBSWUBGBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO2/c1-23(2,17-25)22(27)26-14-12-24(13-15-26)11-10-20-16-19(8-9-21(20)28-24)18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one?
3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one has a molecular weight of 395.93 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one is sourced from PubChem (CID 108754007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).