3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one

C20H25ClN2O5 — CID 130239028

IUPAC3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(Cl)c(C2=C(O)C3(CCN(O)CC3)N(OC3CCCO3)C2=O)cc1C
InChIInChI=1S/C20H25ClN2O5/c1-12-10-14(15(21)11-13(12)2)17-18(24)20(5-7-22(26)8-6-20)23(19(17)25)28-16-4-3-9-27-16/h10-11,16,24,26H,3-9H2,1-2H3
InChIKeyZYFKGCUDHFASDG-UHFFFAOYSA-N
MW408.88 g/mol
LogP3.36
Rot. Bonds3

About 3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one

3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 130239028) has the molecular formula C20H25ClN2O5 and a molecular weight of 408.88 g/mol. Its IUPAC name is 3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID130239028
Molecular FormulaC20H25ClN2O5
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC Name3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(Cl)c(C2=C(O)C3(CCN(O)CC3)N(OC3CCCO3)C2=O)cc1C
InChIInChI=1S/C20H25ClN2O5/c1-12-10-14(15(21)11-13(12)2)17-18(24)20(5-7-22(26)8-6-20)23(19(17)25)28-16-4-3-9-27-16/h10-11,16,24,26H,3-9H2,1-2H3
InChIKeyZYFKGCUDHFASDG-UHFFFAOYSA-N
XLogP3.36
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 130239028) is 3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is Cc1cc(Cl)c(C2=C(O)C3(CCN(O)CC3)N(OC3CCCO3)C2=O)cc1C.
What is the InChIKey of 3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is ZYFKGCUDHFASDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5/c1-12-10-14(15(21)11-13(12)2)17-18(24)20(5-7-22(26)8-6-20)23(19(17)25)28-16-4-3-9-27-16/h10-11,16,24,26H,3-9H2,1-2H3.
What are the key properties of 3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 408.88 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 130239028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).