[3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate

C27H29ClFNO3 — CID 58436294

IUPAC[3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCc1c(-c2ccc(F)cc2)ccc(Cl)c1C1=C(OC(=O)C(C)(C)C)C2(CCCCC2)NC1=O
InChIInChI=1S/C27H29ClFNO3/c1-16-19(17-8-10-18(29)11-9-17)12-13-20(28)21(16)22-23(33-25(32)26(2,3)4)27(30-24(22)31)14-6-5-7-15-27/h8-13H,5-7,14-15H2,1-4H3,(H,30,31)
InChIKeySSZCQSIHIODQTL-UHFFFAOYSA-N
MW469.98 g/mol
LogP6.59
Rot. Bonds3

About [3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate

[3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate (PubChem CID 58436294) has the molecular formula C27H29ClFNO3 and a molecular weight of 469.98 g/mol. Its IUPAC name is [3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
PubChem CID58436294
Molecular FormulaC27H29ClFNO3
Molecular Weight469.98 g/mol
Exact Mass469.18
IUPAC Name[3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCc1c(-c2ccc(F)cc2)ccc(Cl)c1C1=C(OC(=O)C(C)(C)C)C2(CCCCC2)NC1=O
InChIInChI=1S/C27H29ClFNO3/c1-16-19(17-8-10-18(29)11-9-17)12-13-20(28)21(16)22-23(33-25(32)26(2,3)4)27(30-24(22)31)14-6-5-7-15-27/h8-13H,5-7,14-15H2,1-4H3,(H,30,31)
InChIKeySSZCQSIHIODQTL-UHFFFAOYSA-N
XLogP6.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate (CID 58436294) is [3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate is Cc1c(-c2ccc(F)cc2)ccc(Cl)c1C1=C(OC(=O)C(C)(C)C)C2(CCCCC2)NC1=O.
What is the InChIKey of [3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The InChIKey is SSZCQSIHIODQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFNO3/c1-16-19(17-8-10-18(29)11-9-17)12-13-20(28)21(16)22-23(33-25(32)26(2,3)4)27(30-24(22)31)14-6-5-7-15-27/h8-13H,5-7,14-15H2,1-4H3,(H,30,31).
What are the key properties of [3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
[3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate has a molecular weight of 469.98 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58436294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).