prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate

C33H29F3O3S — CID 24990051

IUPACprop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate
SMILESC=CCOC(=O)COc1ccc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C33H29F3O3S/c1-3-19-38-32(37)22-39-30-18-17-29(20-23(30)2)40-31(21-24-7-5-4-6-8-24)27-11-9-25(10-12-27)26-13-15-28(16-14-26)33(34,35)36/h3-18,20,31H,1,19,21-22H2,2H3
InChIKeyWXDNDSBUSJLWOK-UHFFFAOYSA-N
MW562.65 g/mol
LogP8.86
Rot. Bonds11

About prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate

prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate (PubChem CID 24990051) has the molecular formula C33H29F3O3S and a molecular weight of 562.65 g/mol. Its IUPAC name is prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate
PubChem CID24990051
Molecular FormulaC33H29F3O3S
Molecular Weight562.65 g/mol
Exact Mass562.18
IUPAC Nameprop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate
SMILESC=CCOC(=O)COc1ccc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C33H29F3O3S/c1-3-19-38-32(37)22-39-30-18-17-29(20-23(30)2)40-31(21-24-7-5-4-6-8-24)27-11-9-25(10-12-27)26-13-15-28(16-14-26)33(34,35)36/h3-18,20,31H,1,19,21-22H2,2H3
InChIKeyWXDNDSBUSJLWOK-UHFFFAOYSA-N
XLogP8.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate?
The IUPAC name of prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate (CID 24990051) is prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate.
What is the SMILES notation for prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate?
The canonical SMILES for prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate is C=CCOC(=O)COc1ccc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C.
What is the InChIKey of prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate?
The InChIKey is WXDNDSBUSJLWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3O3S/c1-3-19-38-32(37)22-39-30-18-17-29(20-23(30)2)40-31(21-24-7-5-4-6-8-24)27-11-9-25(10-12-27)26-13-15-28(16-14-26)33(34,35)36/h3-18,20,31H,1,19,21-22H2,2H3.
What are the key properties of prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate?
prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate has a molecular weight of 562.65 g/mol, XLogP of 8.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 24990051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).