2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone

C30H33F3O3S — CID 57307016

IUPAC2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone
SMILESCCCSC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H33F3O3S/c1-2-22-37-28(11-6-10-23-8-4-3-5-9-23)24-12-16-26(17-13-24)35-20-7-21-36-27-18-14-25(15-19-27)29(34)30(31,32)33/h3-5,8-9,12-19,28H,2,6-7,10-11,20-22H2,1H3
InChIKeyQNWGDTHCRUYLEM-UHFFFAOYSA-N
MW530.65 g/mol
LogP8.49
Rot. Bonds15

About 2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone

2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone (PubChem CID 57307016) has the molecular formula C30H33F3O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone
PubChem CID57307016
Molecular FormulaC30H33F3O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone
SMILESCCCSC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H33F3O3S/c1-2-22-37-28(11-6-10-23-8-4-3-5-9-23)24-12-16-26(17-13-24)35-20-7-21-36-27-18-14-25(15-19-27)29(34)30(31,32)33/h3-5,8-9,12-19,28H,2,6-7,10-11,20-22H2,1H3
InChIKeyQNWGDTHCRUYLEM-UHFFFAOYSA-N
XLogP8.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

p-Benzyloxypropiophenone
CID 78246
1,2-Bis(4-ethoxyphenyl)ethane-1,2-dione
CID 4369935
1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5378514
4-Benzyloxybenzophenone
CID 458193
4-Phenoxybenzophenone
CID 238623
(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
2-[[4-(2-Fluoropropoxy)phenyl]methylsulfanyl]-3-methylchromen-4-one
CID 17756172
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 24957424
4-Benzyloxy-4'-methylchalcone
CID 5346253
2-(2-Methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 3723572
1-Phenyl-3-[4-(thietan-3-yloxy)-phenyl]-propenone
CID 5342302

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone (CID 57307016) is 2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone is CCCSC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone?
The InChIKey is QNWGDTHCRUYLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3O3S/c1-2-22-37-28(11-6-10-23-8-4-3-5-9-23)24-12-16-26(17-13-24)35-20-7-21-36-27-18-14-25(15-19-27)29(34)30(31,32)33/h3-5,8-9,12-19,28H,2,6-7,10-11,20-22H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone?
2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone has a molecular weight of 530.65 g/mol, XLogP of 8.49, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[3-[4-(4-phenyl-1-propylsulfanylbutyl)phenoxy]propoxy]phenyl]ethanone is sourced from PubChem (CID 57307016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).