4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate

C25H25FO8S — CID 67472861

IUPAC4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOCC(O)COC(=O)COc1ccc(F)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C25H25FO8S/c1-2-21(28)32-12-6-5-11-31-13-16(27)14-34-22(29)15-33-19-10-9-18(26)23-24(30)17-7-3-4-8-20(17)35-25(19)23/h2-4,7-10,16,27H,1,5-6,11-15H2
InChIKeyQDRSFHZNQUSEEO-UHFFFAOYSA-N
MW504.53 g/mol
LogP3.36
Rot. Bonds13

About 4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate

4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate (PubChem CID 67472861) has the molecular formula C25H25FO8S and a molecular weight of 504.53 g/mol. Its IUPAC name is 4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate
PubChem CID67472861
Molecular FormulaC25H25FO8S
Molecular Weight504.53 g/mol
Exact Mass504.13
IUPAC Name4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOCC(O)COC(=O)COc1ccc(F)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C25H25FO8S/c1-2-21(28)32-12-6-5-11-31-13-16(27)14-34-22(29)15-33-19-10-9-18(26)23-24(30)17-7-3-4-8-20(17)35-25(19)23/h2-4,7-10,16,27H,1,5-6,11-15H2
InChIKeyQDRSFHZNQUSEEO-UHFFFAOYSA-N
XLogP3.36
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate?
The IUPAC name of 4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate (CID 67472861) is 4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOCC(O)COC(=O)COc1ccc(F)c2c(=O)c3ccccc3sc12.
What is the InChIKey of 4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate?
The InChIKey is QDRSFHZNQUSEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO8S/c1-2-21(28)32-12-6-5-11-31-13-16(27)14-34-22(29)15-33-19-10-9-18(26)23-24(30)17-7-3-4-8-20(17)35-25(19)23/h2-4,7-10,16,27H,1,5-6,11-15H2.
What are the key properties of 4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate?
4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate has a molecular weight of 504.53 g/mol, XLogP of 3.36, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate is sourced from PubChem (CID 67472861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).