2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate

C27H21F3O4S — CID 143462454

IUPAC2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate
SMILESCOC(C)(C)OC(=O)/C(C=O)=C1\c2ccc(-c3ccccc3)cc2Sc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C27H21F3O4S/c1-26(2,33-3)34-25(32)21(15-31)24-19-11-9-17(16-7-5-4-6-8-16)13-22(19)35-23-14-18(27(28,29)30)10-12-20(23)24/h4-15H,1-3H3/b24-21+
InChIKeyWBZDQBYNWDEBHL-DARPEHSRSA-N
MW498.52 g/mol
LogP6.76
Rot. Bonds5

About 2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate

2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate (PubChem CID 143462454) has the molecular formula C27H21F3O4S and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate.

Molecular Properties

Compound Name2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate
PubChem CID143462454
Molecular FormulaC27H21F3O4S
Molecular Weight498.52 g/mol
Exact Mass498.11
IUPAC Name2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate
SMILESCOC(C)(C)OC(=O)/C(C=O)=C1\c2ccc(-c3ccccc3)cc2Sc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C27H21F3O4S/c1-26(2,33-3)34-25(32)21(15-31)24-19-11-9-17(16-7-5-4-6-8-16)13-22(19)35-23-14-18(27(28,29)30)10-12-20(23)24/h4-15H,1-3H3/b24-21+
InChIKeyWBZDQBYNWDEBHL-DARPEHSRSA-N
XLogP6.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate?
The IUPAC name of 2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate (CID 143462454) is 2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate.
What is the SMILES notation for 2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate?
The canonical SMILES for 2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate is COC(C)(C)OC(=O)/C(C=O)=C1\c2ccc(-c3ccccc3)cc2Sc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate?
The InChIKey is WBZDQBYNWDEBHL-DARPEHSRSA-N. The full InChI is InChI=1S/C27H21F3O4S/c1-26(2,33-3)34-25(32)21(15-31)24-19-11-9-17(16-7-5-4-6-8-16)13-22(19)35-23-14-18(27(28,29)30)10-12-20(23)24/h4-15H,1-3H3/b24-21+.
What are the key properties of 2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate?
2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate has a molecular weight of 498.52 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate is sourced from PubChem (CID 143462454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).