[2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate

C74H51F9O12S — CID 90898542

IUPAC[2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCOc1ccc(-c2ccc(F)cc2C(OC(=O)C(OC(=O)Cc2cc(F)ccc2-c2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2-c2ccc(C(F)(F)F)cc2)C(=O)OC(C(=O)OC(=O)Cc2cc(F)ccc2-c2ccc(C)cc2)c2cc(F)ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C74H51F9O12S/c1-41-4-6-42(7-5-41)58-29-20-52(77)35-48(58)37-67(85)93-71(86)69(64-39-54(79)23-32-61(64)45-10-18-50(75)19-11-45)94-73(88)70(65-40-55(80)24-33-62(65)46-12-25-56(91-2)26-13-46)95-72(87)68(63-38-53(78)22-31-60(63)44-8-16-49(17-9-44)74(81,82)83)92-66(84)36-47-34-51(76)21-30-59(47)43-14-27-57(28-15-43)96(3,89)90/h4-35,38-40,68-70H,36-37H2,1-3H3
InChIKeyQNLJBDHIWZKLNC-UHFFFAOYSA-N
MW1335.26 g/mol
LogP16.30
Rot. Bonds20

About [2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate

[2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 90898542) has the molecular formula C74H51F9O12S and a molecular weight of 1335.26 g/mol. Its IUPAC name is [2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Name[2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID90898542
Molecular FormulaC74H51F9O12S
Molecular Weight1335.26 g/mol
Exact Mass1334.30
IUPAC Name[2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCOc1ccc(-c2ccc(F)cc2C(OC(=O)C(OC(=O)Cc2cc(F)ccc2-c2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2-c2ccc(C(F)(F)F)cc2)C(=O)OC(C(=O)OC(=O)Cc2cc(F)ccc2-c2ccc(C)cc2)c2cc(F)ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C74H51F9O12S/c1-41-4-6-42(7-5-41)58-29-20-52(77)35-48(58)37-67(85)93-71(86)69(64-39-54(79)23-32-61(64)45-10-18-50(75)19-11-45)94-73(88)70(65-40-55(80)24-33-62(65)46-12-25-56(91-2)26-13-46)95-72(87)68(63-38-53(78)22-31-60(63)44-8-16-49(17-9-44)74(81,82)83)92-66(84)36-47-34-51(76)21-30-59(47)43-14-27-57(28-15-43)96(3,89)90/h4-35,38-40,68-70H,36-37H2,1-3H3
InChIKeyQNLJBDHIWZKLNC-UHFFFAOYSA-N
XLogP16.30
TPSA165.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.26
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
CID 59052672
Methyl 3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
CID 72501543
{6-Fluoro-3-methyl-4-[4-(4-trifluoromethoxy-benzenesulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid methyl ester
CID 86694961
[2-[5-Methoxy-2-(4-methylsulfonylphenyl)phenyl]acetyl] 2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 90916256
2-[5-Methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 143235463
1-[[4-[2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl]cyclohexyl]oxymethyl]-2-fluoro-4-propylbenzene;5-[[4-[(E)-1,2-difluoro-2-[4-[4-[(Z)-pent-2-enyl]phenyl]cyclohexyl]ethenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl] 4-butyl-2-fluorobenzoate;1-[[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]oxymethyl]-2-fluoro-4-prop-2-enylbenzene;[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl] 4-[(E)-2-(4-pentylphenyl)ethenyl]cyclohexane-1-carboxylate;5-[[4-[(E)-2-[4-[4-(ethoxymethyl)phenyl]cyclohexyl]-1,2-difluoroethenyl]cyclohexyl]-difluoromethoxy]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[[4-[[4-(4-ethylsulfanylphenyl)cyclohexyl]methoxy]cyclohexyl]-difluoromethoxy]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 157581495
2-(Anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-benzoyloxy-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid
CID 157641990
Sodium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
CID 158212940
Sodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate
CID 158523381
2-[2-(4-Butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
CID 158596134
2-(Anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid
CID 158597317
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;triphenylsulfanium
CID 160484082

Frequently Asked Questions

What is the IUPAC name of [2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of [2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate (CID 90898542) is [2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for [2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for [2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate is COc1ccc(-c2ccc(F)cc2C(OC(=O)C(OC(=O)Cc2cc(F)ccc2-c2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2-c2ccc(C(F)(F)F)cc2)C(=O)OC(C(=O)OC(=O)Cc2cc(F)ccc2-c2ccc(C)cc2)c2cc(F)ccc2-c2ccc(F)cc2)cc1.
What is the InChIKey of [2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is QNLJBDHIWZKLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H51F9O12S/c1-41-4-6-42(7-5-41)58-29-20-52(77)35-48(58)37-67(85)93-71(86)69(64-39-54(79)23-32-61(64)45-10-18-50(75)19-11-45)94-73(88)70(65-40-55(80)24-33-62(65)46-12-25-56(91-2)26-13-46)95-72(87)68(63-38-53(78)22-31-60(63)44-8-16-49(17-9-44)74(81,82)83)92-66(84)36-47-34-51(76)21-30-59(47)43-14-27-57(28-15-43)96(3,89)90/h4-35,38-40,68-70H,36-37H2,1-3H3.
What are the key properties of [2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate?
[2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 1335.26 g/mol, XLogP of 16.30, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[5-fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 90898542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).