butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

C20H27NO6 — CID 108726300

IUPACbutyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)CC(=O)c1c(OC)cc(OC)cc1O2
InChIInChI=1S/C20H27NO6/c1-4-5-10-26-19(23)21-8-6-20(7-9-21)13-15(22)18-16(25-3)11-14(24-2)12-17(18)27-20/h11-12H,4-10,13H2,1-3H3
InChIKeyHWGGTIQETZQBHA-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.44
Rot. Bonds5

About butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 108726300) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebutyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID108726300
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namebutyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)CC(=O)c1c(OC)cc(OC)cc1O2
InChIInChI=1S/C20H27NO6/c1-4-5-10-26-19(23)21-8-6-20(7-9-21)13-15(22)18-16(25-3)11-14(24-2)12-17(18)27-20/h11-12H,4-10,13H2,1-3H3
InChIKeyHWGGTIQETZQBHA-UHFFFAOYSA-N
XLogP3.44
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108726303
5,7-dimethoxy-1'-(4-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750376
1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750369
butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108734524
1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-5-phenylpentane-1,5-dione
CID 108726326
1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726277
2-[2-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]isoindole-1,3-dione
CID 108750406
1'-[2-(4-fluorophenyl)acetyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750385
butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108735122
1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 108726339
5,7-dimethoxy-1'-(4-propan-2-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726292
1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726359

Frequently Asked Questions

What is the IUPAC name of butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (CID 108726300) is butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is CCCCOC(=O)N1CCC2(CC1)CC(=O)c1c(OC)cc(OC)cc1O2.
What is the InChIKey of butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is HWGGTIQETZQBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-4-5-10-26-19(23)21-8-6-20(7-9-21)13-15(22)18-16(25-3)11-14(24-2)12-17(18)27-20/h11-12H,4-10,13H2,1-3H3.
What are the key properties of butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 108726300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).