2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione

C21H28ClNO4 — CID 46613459

IUPAC2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCc1cc(OCC(O)CN2C(=O)CC3(CCCC3)C2=O)c(C(C)C)cc1Cl
InChIInChI=1S/C21H28ClNO4/c1-13(2)16-9-17(22)14(3)8-18(16)27-12-15(24)11-23-19(25)10-21(20(23)26)6-4-5-7-21/h8-9,13,15,24H,4-7,10-12H2,1-3H3
InChIKeyQDJIUNFCTSLXFF-UHFFFAOYSA-N
MW393.91 g/mol
LogP3.83
Rot. Bonds6

About 2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione

2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 46613459) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID46613459
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Name2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCc1cc(OCC(O)CN2C(=O)CC3(CCCC3)C2=O)c(C(C)C)cc1Cl
InChIInChI=1S/C21H28ClNO4/c1-13(2)16-9-17(22)14(3)8-18(16)27-12-15(24)11-23-19(25)10-21(20(23)26)6-4-5-7-21/h8-9,13,15,24H,4-7,10-12H2,1-3H3
InChIKeyQDJIUNFCTSLXFF-UHFFFAOYSA-N
XLogP3.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579986
2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 18087097
2-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 46613471
2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 18205470
2-[(2R)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579870
2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 75858651
2-[(2R)-2-hydroxy-3-phenoxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 92794551
2-(2-hydroxy-4-methylpentyl)-2-azaspiro[4.6]undecane-1,3-dione
CID 107155565
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 18087083
2-[3-(4-acetylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 18087088
2-[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 26009717
2-[(2R)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579899

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 46613459) is 2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione is Cc1cc(OCC(O)CN2C(=O)CC3(CCCC3)C2=O)c(C(C)C)cc1Cl.
What is the InChIKey of 2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is QDJIUNFCTSLXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO4/c1-13(2)16-9-17(22)14(3)8-18(16)27-12-15(24)11-23-19(25)10-21(20(23)26)6-4-5-7-21/h8-9,13,15,24H,4-7,10-12H2,1-3H3.
What are the key properties of 2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 393.91 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 46613459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).