6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C26H28ClNO5 — CID 108758603

IUPAC6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESC=CCOc1ccccc1OCC(=O)N1CCC2(CC1)CC(=O)c1c(cc(C)c(Cl)c1C)O2
InChIInChI=1S/C26H28ClNO5/c1-4-13-31-20-7-5-6-8-21(20)32-16-23(30)28-11-9-26(10-12-28)15-19(29)24-18(3)25(27)17(2)14-22(24)33-26/h4-8,14H,1,9-13,15-16H2,2-3H3
InChIKeyYJWCUXPHEGCRBK-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.93
Rot. Bonds6

About 6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108758603) has the molecular formula C26H28ClNO5 and a molecular weight of 469.97 g/mol. Its IUPAC name is 6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108758603
Molecular FormulaC26H28ClNO5
Molecular Weight469.97 g/mol
Exact Mass469.17
IUPAC Name6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESC=CCOc1ccccc1OCC(=O)N1CCC2(CC1)CC(=O)c1c(cc(C)c(Cl)c1C)O2
InChIInChI=1S/C26H28ClNO5/c1-4-13-31-20-7-5-6-8-21(20)32-16-23(30)28-11-9-26(10-12-28)15-19(29)24-18(3)25(27)17(2)14-22(24)33-26/h4-8,14H,1,9-13,15-16H2,2-3H3
InChIKeyYJWCUXPHEGCRBK-UHFFFAOYSA-N
XLogP4.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758259
6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735425
6-chloro-8-methyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750346
1'-butanoyl-6-chloro-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735412
7-methoxy-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758942
6-chloro-1'-(2,6-dimethoxybenzoyl)-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758540
6-chloro-1'-[2-(4-methoxyphenyl)acetyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735394
6-chloro-5,7-dimethyl-1'-(2-methylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735393
6-chloro-1'-[2-(2-methylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735131
1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 108735417
6-chloro-1'-(2-fluorobenzoyl)-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758533
1'-[2-(2-ethoxyphenoxy)acetyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758122

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108758603) is 6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one is C=CCOc1ccccc1OCC(=O)N1CCC2(CC1)CC(=O)c1c(cc(C)c(Cl)c1C)O2.
What is the InChIKey of 6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is YJWCUXPHEGCRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO5/c1-4-13-31-20-7-5-6-8-21(20)32-16-23(30)28-11-9-26(10-12-28)15-19(29)24-18(3)25(27)17(2)14-22(24)33-26/h4-8,14H,1,9-13,15-16H2,2-3H3.
What are the key properties of 6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 469.97 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108758603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).