[2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate

C32H27F3O7S — CID 90916256

IUPAC[2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCOc1ccc(-c2ccc(C(F)(F)F)cc2)c(CC(=O)OC(=O)Cc2cc(OC)ccc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C32H27F3O7S/c1-40-25-10-14-28(20-4-8-24(9-5-20)32(33,34)35)22(16-25)18-30(36)42-31(37)19-23-17-26(41-2)11-15-29(23)21-6-12-27(13-7-21)43(3,38)39/h4-17H,18-19H2,1-3H3
InChIKeyARQADMDAEGLNMK-UHFFFAOYSA-N
MW612.62 g/mol
LogP6.32
Rot. Bonds9

About [2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate

[2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 90916256) has the molecular formula C32H27F3O7S and a molecular weight of 612.62 g/mol. Its IUPAC name is [2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Name[2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID90916256
Molecular FormulaC32H27F3O7S
Molecular Weight612.62 g/mol
Exact Mass612.14
IUPAC Name[2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCOc1ccc(-c2ccc(C(F)(F)F)cc2)c(CC(=O)OC(=O)Cc2cc(OC)ccc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C32H27F3O7S/c1-40-25-10-14-28(20-4-8-24(9-5-20)32(33,34)35)22(16-25)18-30(36)42-31(37)19-23-17-26(41-2)11-15-29(23)21-6-12-27(13-7-21)43(3,38)39/h4-17H,18-19H2,1-3H3
InChIKeyARQADMDAEGLNMK-UHFFFAOYSA-N
XLogP6.32
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-4-phenyl-pyran-2-one
CID 10071460
4-(4-Methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-3-phenyl-pyran-2-one
CID 11441846
6-(4-Ethoxy-phenyl)-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-pyran-2-one
CID 11155507
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-pyran-2-one
CID 11178448
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-pyran-2-one
CID 11305485
6-(4-Ethoxy-phenyl)-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-pyran-2-one
CID 11431208
5,5-difluoro-5-(phenylsulfonyl)pentyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163297782
2-[3,5-Bis(trifluoromethyl)phenyl]sulfonylethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 21583028
3-{4-[3-(4'-Methanesulfonyl-5-trifluoromethyl-biphenyl-2-yloxy)-5-methyl-phenoxy]-2-methyl-phenyl}-propionic acid
CID 11478791
2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic Acid
CID 11597869
2-[3-Phenylmethoxy-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylphenyl]acetic acid
CID 16059025
2-[3-Ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid
CID 16059087

Frequently Asked Questions

What is the IUPAC name of [2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of [2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate (CID 90916256) is [2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for [2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for [2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate is COc1ccc(-c2ccc(C(F)(F)F)cc2)c(CC(=O)OC(=O)Cc2cc(OC)ccc2-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of [2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is ARQADMDAEGLNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3O7S/c1-40-25-10-14-28(20-4-8-24(9-5-20)32(33,34)35)22(16-25)18-30(36)42-31(37)19-23-17-26(41-2)11-15-29(23)21-6-12-27(13-7-21)43(3,38)39/h4-17H,18-19H2,1-3H3.
What are the key properties of [2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate?
[2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 612.62 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 90916256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).