bis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone

C76H85F3O8 — CID 54248784

IUPACbis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCCCCCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.CCCCCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.CCCCCCOc1ccc(C(=O)c2ccc(OCC(F)(F)F)cc2)cc1.Cc1ccc(C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H23F3O3.2C20H24O2.C15H14O/c1-2-3-4-5-14-26-18-10-6-16(7-11-18)20(25)17-8-12-19(13-9-17)27-15-21(22,23)24;2*1-3-4-5-6-15-22-19-13-11-18(12-14-19)20(21)17-9-7-16(2)8-10-17;1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14/h6-13H,2-5,14-15H2,1H3;2*7-14H,3-6,15H2,1-2H3;3-10H,1-2H3
InChIKeyQVFYOLYLFCKOLL-UHFFFAOYSA-N
MW1183.50 g/mol
LogP19.72
Rot. Bonds28

About bis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone

bis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 54248784) has the molecular formula C76H85F3O8 and a molecular weight of 1183.50 g/mol. Its IUPAC name is bis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Namebis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
PubChem CID54248784
Molecular FormulaC76H85F3O8
Molecular Weight1183.50 g/mol
Exact Mass1182.62
IUPAC Namebis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCCCCCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.CCCCCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.CCCCCCOc1ccc(C(=O)c2ccc(OCC(F)(F)F)cc2)cc1.Cc1ccc(C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H23F3O3.2C20H24O2.C15H14O/c1-2-3-4-5-14-26-18-10-6-16(7-11-18)20(25)17-8-12-19(13-9-17)27-15-21(22,23)24;2*1-3-4-5-6-15-22-19-13-11-18(12-14-19)20(21)17-9-7-16(2)8-10-17;1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14/h6-13H,2-5,14-15H2,1H3;2*7-14H,3-6,15H2,1-2H3;3-10H,1-2H3
InChIKeyQVFYOLYLFCKOLL-UHFFFAOYSA-N
XLogP19.72
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.50
LogP ≤ 519.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

p-Benzyloxypropiophenone
CID 78246
4'-Methoxy-4-(trifluoromethyl)chalcone
CID 11077623
1,2-Bis(4-ethoxyphenyl)ethane-1,2-dione
CID 4369935
4-Benzyloxybenzophenone
CID 458193
4-Ethoxy-4'-methylchalcone
CID 5346110
4-Phenoxybenzophenone
CID 238623
(4-(4-Benzoyl-phenoxy)-phenyl)-phenyl-methanone
CID 249659
1,4-Phenylene bis((4-phenoxyphenyl)-methanone)
CID 2058710
4,4'-Diphenoxybenzophenone
CID 84743
Methanone, bis(4-(2-(1-propen-1-yl)phenoxy)phenyl)-
CID 3458330
(2E)-3-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 5346482
(2E)-3-[4-(Benzyloxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 5903767

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The IUPAC name of bis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 54248784) is bis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone.
What is the SMILES notation for bis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The canonical SMILES for bis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone is CCCCCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.CCCCCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.CCCCCCOc1ccc(C(=O)c2ccc(OCC(F)(F)F)cc2)cc1.Cc1ccc(C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The InChIKey is QVFYOLYLFCKOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O3.2C20H24O2.C15H14O/c1-2-3-4-5-14-26-18-10-6-16(7-11-18)20(25)17-8-12-19(13-9-17)27-15-21(22,23)24;2*1-3-4-5-6-15-22-19-13-11-18(12-14-19)20(21)17-9-7-16(2)8-10-17;1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14/h6-13H,2-5,14-15H2,1H3;2*7-14H,3-6,15H2,1-2H3;3-10H,1-2H3.
What are the key properties of bis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
bis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 1183.50 g/mol, XLogP of 19.72, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)methanone;bis((4-hexoxyphenyl)-(4-methylphenyl)methanone);(4-hexoxyphenyl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 54248784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).