1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C19H23NO5 — CID 108750369

IUPAC1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESC/C=C/C(=O)N1CCC2(CC1)CC(=O)c1c(OC)cc(OC)cc1O2
InChIInChI=1S/C19H23NO5/c1-4-5-17(22)20-8-6-19(7-9-20)12-14(21)18-15(24-3)10-13(23-2)11-16(18)25-19/h4-5,10-11H,6-9,12H2,1-3H3/b5-4+
InChIKeyYWDUCIRWYKGYKR-SNAWJCMRSA-N
MW345.40 g/mol
LogP2.61
Rot. Bonds3

About 1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108750369) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108750369
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESC/C=C/C(=O)N1CCC2(CC1)CC(=O)c1c(OC)cc(OC)cc1O2
InChIInChI=1S/C19H23NO5/c1-4-5-17(22)20-8-6-19(7-9-20)12-14(21)18-15(24-3)10-13(23-2)11-16(18)25-19/h4-5,10-11H,6-9,12H2,1-3H3/b5-4+
InChIKeyYWDUCIRWYKGYKR-SNAWJCMRSA-N
XLogP2.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,7-dimethoxy-1'-(4-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750376
1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726277
butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108726300
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
2-[2-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]isoindole-1,3-dione
CID 108750406
1'-(3,6-dichloro-2-methoxybenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726253
1'-[2-(4-fluorophenyl)acetyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750385
5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108780314
1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 108726339
1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-5-phenylpentane-1,5-dione
CID 108726326
5-chloro-7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 154351154

Frequently Asked Questions

What is the IUPAC name of 1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108750369) is 1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is C/C=C/C(=O)N1CCC2(CC1)CC(=O)c1c(OC)cc(OC)cc1O2.
What is the InChIKey of 1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is YWDUCIRWYKGYKR-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H23NO5/c1-4-5-17(22)20-8-6-19(7-9-20)12-14(21)18-15(24-3)10-13(23-2)11-16(18)25-19/h4-5,10-11H,6-9,12H2,1-3H3/b5-4+.
What are the key properties of 1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 345.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108750369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).