3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one

C122H109F21O4 — CID 90899691

IUPAC3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(/C=C/c2ccc(-c3ccccc3)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(/C=C/c2ccc(C)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C34H31F3O.C30H23F9O.C29H26F6O.C29H29F3O/c1-23(2)19-33(24(3)38)31-21-26(20-30(22-31)29-15-17-32(18-16-29)34(35,36)37)10-9-25-11-13-28(14-12-25)27-7-5-4-6-8-27;1-17(2)10-27(18(3)40)23-12-19(11-22(15-23)21-6-8-24(9-7-21)28(31,32)33)4-5-20-13-25(29(34,35)36)16-26(14-20)30(37,38)39;1-18(2)14-27(19(3)36)24-16-21(5-4-20-6-10-25(11-7-20)28(30,31)32)15-23(17-24)22-8-12-26(13-9-22)29(33,34)35;1-19(2)15-28(21(4)33)26-17-23(10-9-22-7-5-20(3)6-8-22)16-25(18-26)24-11-13-27(14-12-24)29(30,31)32/h4-18,20-23,33H,19H2,1-3H3;6-9,11-17,27H,10H2,1-3H3;4-13,15-18,27H,14H2,1-3H3;5-14,16-19,28H,15H2,1-4H3/b10-9+;;5-4+;10-9+
InChIKeyPXHHSHDBLWRKMP-XBQAFODJSA-N
MW2038.17 g/mol
LogP37.31
Rot. Bonds27

About 3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one

3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one (PubChem CID 90899691) has the molecular formula C122H109F21O4 and a molecular weight of 2038.17 g/mol. Its IUPAC name is 3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one.

Molecular Properties

Compound Name3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one
PubChem CID90899691
Molecular FormulaC122H109F21O4
Molecular Weight2038.17 g/mol
Exact Mass2036.80
IUPAC Name3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(/C=C/c2ccc(-c3ccccc3)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(/C=C/c2ccc(C)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C34H31F3O.C30H23F9O.C29H26F6O.C29H29F3O/c1-23(2)19-33(24(3)38)31-21-26(20-30(22-31)29-15-17-32(18-16-29)34(35,36)37)10-9-25-11-13-28(14-12-25)27-7-5-4-6-8-27;1-17(2)10-27(18(3)40)23-12-19(11-22(15-23)21-6-8-24(9-7-21)28(31,32)33)4-5-20-13-25(29(34,35)36)16-26(14-20)30(37,38)39;1-18(2)14-27(19(3)36)24-16-21(5-4-20-6-10-25(11-7-20)28(30,31)32)15-23(17-24)22-8-12-26(13-9-22)29(33,34)35;1-19(2)15-28(21(4)33)26-17-23(10-9-22-7-5-20(3)6-8-22)16-25(18-26)24-11-13-27(14-12-24)29(30,31)32/h4-18,20-23,33H,19H2,1-3H3;6-9,11-17,27H,10H2,1-3H3;4-13,15-18,27H,14H2,1-3H3;5-14,16-19,28H,15H2,1-4H3/b10-9+;;5-4+;10-9+
InChIKeyPXHHSHDBLWRKMP-XBQAFODJSA-N
XLogP37.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002038.17
LogP ≤ 537.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one?
The IUPAC name of 3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one (CID 90899691) is 3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one.
What is the SMILES notation for 3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one?
The canonical SMILES for 3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one is CC(=O)C(CC(C)C)c1cc(/C=C/c2ccc(-c3ccccc3)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(/C=C/c2ccc(C)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one?
The InChIKey is PXHHSHDBLWRKMP-XBQAFODJSA-N. The full InChI is InChI=1S/C34H31F3O.C30H23F9O.C29H26F6O.C29H29F3O/c1-23(2)19-33(24(3)38)31-21-26(20-30(22-31)29-15-17-32(18-16-29)34(35,36)37)10-9-25-11-13-28(14-12-25)27-7-5-4-6-8-27;1-17(2)10-27(18(3)40)23-12-19(11-22(15-23)21-6-8-24(9-7-21)28(31,32)33)4-5-20-13-25(29(34,35)36)16-26(14-20)30(37,38)39;1-18(2)14-27(19(3)36)24-16-21(5-4-20-6-10-25(11-7-20)28(30,31)32)15-23(17-24)22-8-12-26(13-9-22)29(33,34)35;1-19(2)15-28(21(4)33)26-17-23(10-9-22-7-5-20(3)6-8-22)16-25(18-26)24-11-13-27(14-12-24)29(30,31)32/h4-18,20-23,33H,19H2,1-3H3;6-9,11-17,27H,10H2,1-3H3;4-13,15-18,27H,14H2,1-3H3;5-14,16-19,28H,15H2,1-4H3/b10-9+;;5-4+;10-9+.
What are the key properties of 3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one?
3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one has a molecular weight of 2038.17 g/mol, XLogP of 37.31, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one is sourced from PubChem (CID 90899691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).