2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one

C22H32ClNO3 — CID 135092326

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one
SMILESCO[C@@H]1CCC[C@]12CCCN(C(=O)C(C)(C)Oc1cc(C)c(Cl)c(C)c1)C2
InChIInChI=1S/C22H32ClNO3/c1-15-12-17(13-16(2)19(15)23)27-21(3,4)20(25)24-11-7-10-22(14-24)9-6-8-18(22)26-5/h12-13,18H,6-11,14H2,1-5H3/t18-,22-/m1/s1
InChIKeyZAAINTLTIVIQQW-XMSQKQJNSA-N
MW393.96 g/mol
LogP4.92
Rot. Bonds4

About 2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one

2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one (PubChem CID 135092326) has the molecular formula C22H32ClNO3 and a molecular weight of 393.96 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one
PubChem CID135092326
Molecular FormulaC22H32ClNO3
Molecular Weight393.96 g/mol
Exact Mass393.21
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one
SMILESCO[C@@H]1CCC[C@]12CCCN(C(=O)C(C)(C)Oc1cc(C)c(Cl)c(C)c1)C2
InChIInChI=1S/C22H32ClNO3/c1-15-12-17(13-16(2)19(15)23)27-21(3,4)20(25)24-11-7-10-22(14-24)9-6-8-18(22)26-5/h12-13,18H,6-11,14H2,1-5H3/t18-,22-/m1/s1
InChIKeyZAAINTLTIVIQQW-XMSQKQJNSA-N
XLogP4.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one (CID 135092326) is 2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one is CO[C@@H]1CCC[C@]12CCCN(C(=O)C(C)(C)Oc1cc(C)c(Cl)c(C)c1)C2.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one?
The InChIKey is ZAAINTLTIVIQQW-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H32ClNO3/c1-15-12-17(13-16(2)19(15)23)27-21(3,4)20(25)24-11-7-10-22(14-24)9-6-8-18(22)26-5/h12-13,18H,6-11,14H2,1-5H3/t18-,22-/m1/s1.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one?
2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one has a molecular weight of 393.96 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one is sourced from PubChem (CID 135092326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).