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

C31H30ClNO7S — CID 59159780

IUPAC3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-(3-methoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCOc1cccc(CC(=O)N2CCC3(CC2)OC(=O)C(c2cc(Cl)c(-c4cccc(S(C)(=O)=O)c4)cc2C)=C3O)c1
InChIInChI=1S/C31H30ClNO7S/c1-19-14-25(21-7-5-9-23(17-21)41(3,37)38)26(32)18-24(19)28-29(35)31(40-30(28)36)10-12-33(13-11-31)27(34)16-20-6-4-8-22(15-20)39-2/h4-9,14-15,17-18,35H,10-13,16H2,1-3H3
InChIKeyHDAKQFUALNYQCI-UHFFFAOYSA-N
MW596.10 g/mol
LogP5.16
Rot. Bonds6

About 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-(3-methoxyphenyl)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-(3-methoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 59159780) has the molecular formula C31H30ClNO7S and a molecular weight of 596.10 g/mol. Its IUPAC name is 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-(3-methoxyphenyl)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-(3-methoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID59159780
Molecular FormulaC31H30ClNO7S
Molecular Weight596.10 g/mol
Exact Mass595.14
IUPAC Name3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-(3-methoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCOc1cccc(CC(=O)N2CCC3(CC2)OC(=O)C(c2cc(Cl)c(-c4cccc(S(C)(=O)=O)c4)cc2C)=C3O)c1
InChIInChI=1S/C31H30ClNO7S/c1-19-14-25(21-7-5-9-23(17-21)41(3,37)38)26(32)18-24(19)28-29(35)31(40-30(28)36)10-12-33(13-11-31)27(34)16-20-6-4-8-22(15-20)39-2/h4-9,14-15,17-18,35H,10-13,16H2,1-3H3
InChIKeyHDAKQFUALNYQCI-UHFFFAOYSA-N
XLogP5.16
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.10
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide
CID 59159706
9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
CID 59159756
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
CID 59159789
ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 143631677
2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 59159842
8-[2-(3-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668843
1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 3312012
2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(cyclohexylmethyl)acetamide
CID 59293146
2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-[[4-(methanesulfonamido)phenyl]methyl]acetamide
CID 59293138
1-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 119306909
1-[2-(5-chloronaphthalen-2-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 4657643
1'-[2-(3-methoxyphenyl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691259

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-(3-methoxyphenyl)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-(3-methoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 59159780) is 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is COc1cccc(CC(=O)N2CCC3(CC2)OC(=O)C(c2cc(Cl)c(-c4cccc(S(C)(=O)=O)c4)cc2C)=C3O)c1.
What is the InChIKey of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-(3-methoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is HDAKQFUALNYQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO7S/c1-19-14-25(21-7-5-9-23(17-21)41(3,37)38)26(32)18-24(19)28-29(35)31(40-30(28)36)10-12-33(13-11-31)27(34)16-20-6-4-8-22(15-20)39-2/h4-9,14-15,17-18,35H,10-13,16H2,1-3H3.
What are the key properties of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-(3-methoxyphenyl)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-(3-methoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 596.10 g/mol, XLogP of 5.16, 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-(3-methoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59159780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).