3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione

C31H27F3O3S — CID 123289954

IUPAC3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione
SMILESC#Cc1cc(-c2ccccc2)cc(CC)c1C1C(=O)CC(C(C)CSc2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C31H27F3O3S/c1-4-20-15-23(22-9-7-6-8-10-22)16-21(5-2)28(20)29-26(35)17-27(37-30(29)36)19(3)18-38-25-13-11-24(12-14-25)31(32,33)34/h1,6-16,19,27,29H,5,17-18H2,2-3H3
InChIKeyXQMFPSZSZHZJLO-UHFFFAOYSA-N
MW536.62 g/mol
LogP7.31
Rot. Bonds7

About 3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione

3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione (PubChem CID 123289954) has the molecular formula C31H27F3O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is 3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione.

Molecular Properties

Compound Name3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione
PubChem CID123289954
Molecular FormulaC31H27F3O3S
Molecular Weight536.62 g/mol
Exact Mass536.16
IUPAC Name3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione
SMILESC#Cc1cc(-c2ccccc2)cc(CC)c1C1C(=O)CC(C(C)CSc2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C31H27F3O3S/c1-4-20-15-23(22-9-7-6-8-10-22)16-21(5-2)28(20)29-26(35)17-27(37-30(29)36)19(3)18-38-25-13-11-24(12-14-25)31(32,33)34/h1,6-16,19,27,29H,5,17-18H2,2-3H3
InChIKeyXQMFPSZSZHZJLO-UHFFFAOYSA-N
XLogP7.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione?
The IUPAC name of 3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione (CID 123289954) is 3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione.
What is the SMILES notation for 3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione?
The canonical SMILES for 3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione is C#Cc1cc(-c2ccccc2)cc(CC)c1C1C(=O)CC(C(C)CSc2ccc(C(F)(F)F)cc2)OC1=O.
What is the InChIKey of 3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione?
The InChIKey is XQMFPSZSZHZJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3O3S/c1-4-20-15-23(22-9-7-6-8-10-22)16-21(5-2)28(20)29-26(35)17-27(37-30(29)36)19(3)18-38-25-13-11-24(12-14-25)31(32,33)34/h1,6-16,19,27,29H,5,17-18H2,2-3H3.
What are the key properties of 3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione?
3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione has a molecular weight of 536.62 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-6-ethynyl-4-phenylphenyl)-6-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]oxane-2,4-dione is sourced from PubChem (CID 123289954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).