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

C26H30ClNO4 — CID 108735425

IUPAC6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c(C)c(OCC(=O)N2CCC3(CC2)CC(=O)c2c(cc(C)c(Cl)c2C)O3)c1
InChIInChI=1S/C26H30ClNO4/c1-15-10-16(2)18(4)21(11-15)31-14-23(30)28-8-6-26(7-9-28)13-20(29)24-19(5)25(27)17(3)12-22(24)32-26/h10-12H,6-9,13-14H2,1-5H3
InChIKeyBNNHIFMCKKYUDZ-UHFFFAOYSA-N
MW455.98 g/mol
LogP5.29
Rot. Bonds3

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

6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108735425) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is 6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108735425
Molecular FormulaC26H30ClNO4
Molecular Weight455.98 g/mol
Exact Mass455.19
IUPAC Name6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c(C)c(OCC(=O)N2CCC3(CC2)CC(=O)c2c(cc(C)c(Cl)c2C)O3)c1
InChIInChI=1S/C26H30ClNO4/c1-15-10-16(2)18(4)21(11-15)31-14-23(30)28-8-6-26(7-9-28)13-20(29)24-19(5)25(27)17(3)12-22(24)32-26/h10-12H,6-9,13-14H2,1-5H3
InChIKeyBNNHIFMCKKYUDZ-UHFFFAOYSA-N
XLogP5.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one with MolForge

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Related Compounds

6-chloro-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758603
1'-butanoyl-6-chloro-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735412
6-chloro-1'-[2-(4-methoxyphenyl)acetyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735394
6-chloro-1'-(2,6-dimethoxybenzoyl)-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758540
6-chloro-5,7-dimethyl-1'-(2-methylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735393
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-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735285
6-chloro-1'-[2-(2-methylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735131
1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762595
6-chloro-1'-(2-fluorobenzoyl)-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758533
6-chloro-N-cyclohexyl-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108781940
6,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758259

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108735425) is 6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)c(C)c(OCC(=O)N2CCC3(CC2)CC(=O)c2c(cc(C)c(Cl)c2C)O3)c1.
What is the InChIKey of 6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is BNNHIFMCKKYUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO4/c1-15-10-16(2)18(4)21(11-15)31-14-23(30)28-8-6-26(7-9-28)13-20(29)24-19(5)25(27)17(3)12-22(24)32-26/h10-12H,6-9,13-14H2,1-5H3.
What are the key properties of 6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 455.98 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108735425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).