methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate

C23H22ClNO5 — CID 108726226

IUPACmethyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)cc(C)c2O3)c1
InChIInChI=1S/C23H22ClNO5/c1-14-10-17(24)12-18-19(26)13-23(30-20(14)18)6-8-25(9-7-23)21(27)15-4-3-5-16(11-15)22(28)29-2/h3-5,10-12H,6-9,13H2,1-2H3
InChIKeyZMLWXUMLAZBEBH-UHFFFAOYSA-N
MW427.88 g/mol
LogP4.08
Rot. Bonds2

About methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate

methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate (PubChem CID 108726226) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
PubChem CID108726226
Molecular FormulaC23H22ClNO5
Molecular Weight427.88 g/mol
Exact Mass427.12
IUPAC Namemethyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)cc(C)c2O3)c1
InChIInChI=1S/C23H22ClNO5/c1-14-10-17(24)12-18-19(26)13-23(30-20(14)18)6-8-25(9-7-23)21(27)15-4-3-5-16(11-15)22(28)29-2/h3-5,10-12H,6-9,13H2,1-2H3
InChIKeyZMLWXUMLAZBEBH-UHFFFAOYSA-N
XLogP4.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-1'-(3-chlorobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750284
6-chloro-1'-(3-methoxybenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750281
1'-benzoyl-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726147
methyl 6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108726164
methyl 3-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108739950
N-[3-(6,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl]acetamide
CID 108758014
6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750273
[3-(6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate
CID 108758625
6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726104
6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108808862
5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 108750293
1'-(5-bromofuran-2-carbonyl)-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750296

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate?
The IUPAC name of methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate (CID 108726226) is methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate.
What is the SMILES notation for methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate?
The canonical SMILES for methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate is COC(=O)c1cccc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)cc(C)c2O3)c1.
What is the InChIKey of methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate?
The InChIKey is ZMLWXUMLAZBEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5/c1-14-10-17(24)12-18-19(26)13-23(30-20(14)18)6-8-25(9-7-23)21(27)15-4-3-5-16(11-15)22(28)29-2/h3-5,10-12H,6-9,13H2,1-2H3.
What are the key properties of methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate?
methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate has a molecular weight of 427.88 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate is sourced from PubChem (CID 108726226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).