7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one

C21H28ClNO3 — CID 143158660

IUPAC7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCCCOC1CCCC2(C1)NC(=O)C(c1c(C)cc(Cl)cc1C)=C2O
InChIInChI=1S/C21H28ClNO3/c1-4-5-9-26-16-7-6-8-21(12-16)19(24)18(20(25)23-21)17-13(2)10-15(22)11-14(17)3/h10-11,16,24H,4-9,12H2,1-3H3,(H,23,25)
InChIKeyNAQURANOLPBGJA-UHFFFAOYSA-N
MW377.91 g/mol
LogP4.85
Rot. Bonds5

About 7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one

7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 143158660) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is 7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID143158660
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Name7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCCCOC1CCCC2(C1)NC(=O)C(c1c(C)cc(Cl)cc1C)=C2O
InChIInChI=1S/C21H28ClNO3/c1-4-5-9-26-16-7-6-8-21(12-16)19(24)18(20(25)23-21)17-13(2)10-15(22)11-14(17)3/h10-11,16,24H,4-9,12H2,1-3H3,(H,23,25)
InChIKeyNAQURANOLPBGJA-UHFFFAOYSA-N
XLogP4.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one (CID 143158660) is 7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one is CCCCOC1CCCC2(C1)NC(=O)C(c1c(C)cc(Cl)cc1C)=C2O.
What is the InChIKey of 7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is NAQURANOLPBGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO3/c1-4-5-9-26-16-7-6-8-21(12-16)19(24)18(20(25)23-21)17-13(2)10-15(22)11-14(17)3/h10-11,16,24H,4-9,12H2,1-3H3,(H,23,25).
What are the key properties of 7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 377.91 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-3-(4-chloro-2,6-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 143158660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).