3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C31H27ClF3NO7S — CID 59159859

IUPAC3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)OC1=O
InChIInChI=1S/C31H27ClF3NO7S/c1-18-14-24(20-4-3-5-22(16-20)44(2,40)41)25(32)17-23(18)27-28(38)30(43-29(27)39)10-12-36(13-11-30)26(37)15-19-6-8-21(9-7-19)42-31(33,34)35/h3-9,14,16-17,38H,10-13,15H2,1-2H3
InChIKeyFOIPARFYVPLGKP-UHFFFAOYSA-N
MW650.07 g/mol
LogP6.05
Rot. Bonds6

About 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 59159859) has the molecular formula C31H27ClF3NO7S and a molecular weight of 650.07 g/mol. Its IUPAC name is 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID59159859
Molecular FormulaC31H27ClF3NO7S
Molecular Weight650.07 g/mol
Exact Mass649.11
IUPAC Name3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)OC1=O
InChIInChI=1S/C31H27ClF3NO7S/c1-18-14-24(20-4-3-5-22(16-20)44(2,40)41)25(32)17-23(18)27-28(38)30(43-29(27)39)10-12-36(13-11-30)26(37)15-19-6-8-21(9-7-19)42-31(33,34)35/h3-9,14,16-17,38H,10-13,15H2,1-2H3
InChIKeyFOIPARFYVPLGKP-UHFFFAOYSA-N
XLogP6.05
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.07
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 59159859) is 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)OC1=O.
What is the InChIKey of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is FOIPARFYVPLGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3NO7S/c1-18-14-24(20-4-3-5-22(16-20)44(2,40)41)25(32)17-23(18)27-28(38)30(43-29(27)39)10-12-36(13-11-30)26(37)15-19-6-8-21(9-7-19)42-31(33,34)35/h3-9,14,16-17,38H,10-13,15H2,1-2H3.
What are the key properties of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 650.07 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-[4-(trifluoromethoxy)phenyl]acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59159859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).