[5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate

C24H21F3O3S — CID 170539181

IUPAC[5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc2c(OC(C)(C)c3ccccc3)c(SC(F)(F)F)ccc12
InChIInChI=1S/C24H21F3O3S/c1-15(2)22(28)29-19-12-8-11-18-17(19)13-14-20(31-24(25,26)27)21(18)30-23(3,4)16-9-6-5-7-10-16/h5-14H,1H2,2-4H3
InChIKeyVVISLMAGMXEGJI-UHFFFAOYSA-N
MW446.49 g/mol
LogP7.25
Rot. Bonds6

About [5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate

[5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate (PubChem CID 170539181) has the molecular formula C24H21F3O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is [5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate
PubChem CID170539181
Molecular FormulaC24H21F3O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC Name[5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc2c(OC(C)(C)c3ccccc3)c(SC(F)(F)F)ccc12
InChIInChI=1S/C24H21F3O3S/c1-15(2)22(28)29-19-12-8-11-18-17(19)13-14-20(31-24(25,26)27)21(18)30-23(3,4)16-9-6-5-7-10-16/h5-14H,1H2,2-4H3
InChIKeyVVISLMAGMXEGJI-UHFFFAOYSA-N
XLogP7.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate (CID 170539181) is [5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc2c(OC(C)(C)c3ccccc3)c(SC(F)(F)F)ccc12.
What is the InChIKey of [5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate?
The InChIKey is VVISLMAGMXEGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O3S/c1-15(2)22(28)29-19-12-8-11-18-17(19)13-14-20(31-24(25,26)27)21(18)30-23(3,4)16-9-6-5-7-10-16/h5-14H,1H2,2-4H3.
What are the key properties of [5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate?
[5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate has a molecular weight of 446.49 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 170539181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).