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

C26H30ClNO4 — CID 108735285

IUPAC6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)c1
InChIInChI=1S/C26H30ClNO4/c1-16(2)19-6-5-17(3)11-23(19)31-15-25(30)28-9-7-26(8-10-28)14-22(29)20-13-21(27)18(4)12-24(20)32-26/h5-6,11-13,16H,7-10,14-15H2,1-4H3
InChIKeyRLJGHBBWIROELD-UHFFFAOYSA-N
MW455.98 g/mol
LogP5.49
Rot. Bonds4

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

6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108735285) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is 6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108735285
Molecular FormulaC26H30ClNO4
Molecular Weight455.98 g/mol
Exact Mass455.19
IUPAC Name6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)c1
InChIInChI=1S/C26H30ClNO4/c1-16(2)19-6-5-17(3)11-23(19)31-15-25(30)28-9-7-26(8-10-28)14-22(29)20-13-21(27)18(4)12-24(20)32-26/h5-6,11-13,16H,7-10,14-15H2,1-4H3
InChIKeyRLJGHBBWIROELD-UHFFFAOYSA-N
XLogP5.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-[2-(4-chloro-3-methylphenoxy)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758251
1'-[2-(2,5-dichlorophenoxy)acetyl]-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757863
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 134060037
6-chloro-1'-[2-(2-methylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735131
6,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758259
6-chloro-1'-[4-(4-methoxyphenoxy)butanoyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758509
1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735312
6-chloro-7-methyl-1'-(3-phenylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735333
6-chloro-7-methyl-1'-(3-methylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735213
1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione
CID 108810761
6-chloro-1'-(3,4-dimethoxybenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758412
6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735425

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108735285) is 6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1ccc(C(C)C)c(OCC(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)c1.
What is the InChIKey of 6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is RLJGHBBWIROELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO4/c1-16(2)19-6-5-17(3)11-23(19)31-15-25(30)28-9-7-26(8-10-28)14-22(29)20-13-21(27)18(4)12-24(20)32-26/h5-6,11-13,16H,7-10,14-15H2,1-4H3.
What are the key properties of 6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 455.98 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108735285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).