3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C22H20F3NO4 — CID 123876452

IUPAC3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(C(=O)C2C(=O)c3ccccc3OC23CCNCC3)cc1C(F)(F)F
InChIInChI=1S/C22H20F3NO4/c1-29-17-7-6-13(12-15(17)22(23,24)25)19(27)18-20(28)14-4-2-3-5-16(14)30-21(18)8-10-26-11-9-21/h2-7,12,18,26H,8-11H2,1H3
InChIKeyPDWSJQFLBJNXPB-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.91
Rot. Bonds3

About 3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 123876452) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID123876452
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(C(=O)C2C(=O)c3ccccc3OC23CCNCC3)cc1C(F)(F)F
InChIInChI=1S/C22H20F3NO4/c1-29-17-7-6-13(12-15(17)22(23,24)25)19(27)18-20(28)14-4-2-3-5-16(14)30-21(18)8-10-26-11-9-21/h2-7,12,18,26H,8-11H2,1H3
InChIKeyPDWSJQFLBJNXPB-UHFFFAOYSA-N
XLogP3.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 123876452) is 3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc(C(=O)C2C(=O)c3ccccc3OC23CCNCC3)cc1C(F)(F)F.
What is the InChIKey of 3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is PDWSJQFLBJNXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-29-17-7-6-13(12-15(17)22(23,24)25)19(27)18-20(28)14-4-2-3-5-16(14)30-21(18)8-10-26-11-9-21/h2-7,12,18,26H,8-11H2,1H3.
What are the key properties of 3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 419.40 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 123876452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).