(4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone

C18H17F3O2S — CID 164676518

IUPAC(4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone
SMILESCOc1ccc(C(=O)c2ccccc2CCCSC(F)(F)F)cc1
InChIInChI=1S/C18H17F3O2S/c1-23-15-10-8-14(9-11-15)17(22)16-7-3-2-5-13(16)6-4-12-24-18(19,20)21/h2-3,5,7-11H,4,6,12H2,1H3
InChIKeyDHRBZLNDNAOCQQ-UHFFFAOYSA-N
MW354.39 g/mol
LogP5.11
Rot. Bonds7

About (4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone

(4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone (PubChem CID 164676518) has the molecular formula C18H17F3O2S and a molecular weight of 354.39 g/mol. Its IUPAC name is (4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone
PubChem CID164676518
Molecular FormulaC18H17F3O2S
Molecular Weight354.39 g/mol
Exact Mass354.09
IUPAC Name(4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone
SMILESCOc1ccc(C(=O)c2ccccc2CCCSC(F)(F)F)cc1
InChIInChI=1S/C18H17F3O2S/c1-23-15-10-8-14(9-11-15)17(22)16-7-3-2-5-13(16)6-4-12-24-18(19,20)21/h2-3,5,7-11H,4,6,12H2,1H3
InChIKeyDHRBZLNDNAOCQQ-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.39
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Avobenzone
CID 51040
4'-Methoxychalcone
CID 641818
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494
4,4'-Dimethoxybenzil
CID 71043
Methoxyphenone
CID 38839
4-Methoxybenzophenone
CID 69146
4,4'-Dimethoxychalcone
CID 5377817
1,3-Bis(4-methoxyphenyl)-1,3-propanedione
CID 87596
(2E)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 5377457
2,4-Butanedione, 1,1,1-trifluoro-4-(4-methoxyphenyl)-
CID 139903
4'-Methoxy-3-phenylpropiophenone
CID 245554
1-(4-Methoxyphenyl)-4-phenylbutan-1-one
CID 44589436

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone?
The IUPAC name of (4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone (CID 164676518) is (4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone is COc1ccc(C(=O)c2ccccc2CCCSC(F)(F)F)cc1.
What is the InChIKey of (4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone?
The InChIKey is DHRBZLNDNAOCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O2S/c1-23-15-10-8-14(9-11-15)17(22)16-7-3-2-5-13(16)6-4-12-24-18(19,20)21/h2-3,5,7-11H,4,6,12H2,1H3.
What are the key properties of (4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone?
(4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone has a molecular weight of 354.39 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[2-[3-(trifluoromethylsulfanyl)propyl]phenyl]methanone is sourced from PubChem (CID 164676518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).