7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol

C25H20F3NO2S — CID 143160863

IUPAC7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol
SMILESCSNc1ccc(Oc2c(-c3ccccc3)c(C)cc3cc(O)ccc23)cc1C(F)(F)F
InChIInChI=1S/C25H20F3NO2S/c1-15-12-17-13-18(30)8-10-20(17)24(23(15)16-6-4-3-5-7-16)31-19-9-11-22(29-32-2)21(14-19)25(26,27)28/h3-14,29-30H,1-2H3
InChIKeyKBVKYOVMVQZPFR-UHFFFAOYSA-N
MW455.50 g/mol
LogP8.02
Rot. Bonds5

About 7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol

7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol (PubChem CID 143160863) has the molecular formula C25H20F3NO2S and a molecular weight of 455.50 g/mol. Its IUPAC name is 7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol.

Molecular Properties

Compound Name7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol
PubChem CID143160863
Molecular FormulaC25H20F3NO2S
Molecular Weight455.50 g/mol
Exact Mass455.12
IUPAC Name7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol
SMILESCSNc1ccc(Oc2c(-c3ccccc3)c(C)cc3cc(O)ccc23)cc1C(F)(F)F
InChIInChI=1S/C25H20F3NO2S/c1-15-12-17-13-18(30)8-10-20(17)24(23(15)16-6-4-3-5-7-16)31-19-9-11-22(29-32-2)21(14-19)25(26,27)28/h3-14,29-30H,1-2H3
InChIKeyKBVKYOVMVQZPFR-UHFFFAOYSA-N
XLogP8.02
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol?
The IUPAC name of 7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol (CID 143160863) is 7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol.
What is the SMILES notation for 7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol?
The canonical SMILES for 7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol is CSNc1ccc(Oc2c(-c3ccccc3)c(C)cc3cc(O)ccc23)cc1C(F)(F)F.
What is the InChIKey of 7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol?
The InChIKey is KBVKYOVMVQZPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO2S/c1-15-12-17-13-18(30)8-10-20(17)24(23(15)16-6-4-3-5-7-16)31-19-9-11-22(29-32-2)21(14-19)25(26,27)28/h3-14,29-30H,1-2H3.
What are the key properties of 7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol?
7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol has a molecular weight of 455.50 g/mol, XLogP of 8.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[4-(methylsulfanylamino)-3-(trifluoromethyl)phenoxy]-6-phenylnaphthalen-2-ol is sourced from PubChem (CID 143160863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).