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

C24H25FO6S — CID 67472850

IUPAC4-[3-(1-fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOCC(O)COc1cc(C)c(F)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C24H25FO6S/c1-3-20(27)30-11-7-6-10-29-13-16(26)14-31-18-12-15(2)22(25)21-23(28)17-8-4-5-9-19(17)32-24(18)21/h3-5,8-9,12,16,26H,1,6-7,10-11,13-14H2,2H3
InChIKeySYYIQJWNHPXBFU-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.13
Rot. Bonds11

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

4-[3-(1-fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate (PubChem CID 67472850) has the molecular formula C24H25FO6S and a molecular weight of 460.52 g/mol. Its IUPAC name is 4-[3-(1-fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[3-(1-fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate
PubChem CID67472850
Molecular FormulaC24H25FO6S
Molecular Weight460.52 g/mol
Exact Mass460.14
IUPAC Name4-[3-(1-fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOCC(O)COc1cc(C)c(F)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C24H25FO6S/c1-3-20(27)30-11-7-6-10-29-13-16(26)14-31-18-12-15(2)22(25)21-23(28)17-8-4-5-9-19(17)32-24(18)21/h3-5,8-9,12,16,26H,1,6-7,10-11,13-14H2,2H3
InChIKeySYYIQJWNHPXBFU-UHFFFAOYSA-N
XLogP4.13
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate?
The IUPAC name of 4-[3-(1-fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate (CID 67472850) is 4-[3-(1-fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[3-(1-fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[3-(1-fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOCC(O)COc1cc(C)c(F)c2c(=O)c3ccccc3sc12.
What is the InChIKey of 4-[3-(1-fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate?
The InChIKey is SYYIQJWNHPXBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO6S/c1-3-20(27)30-11-7-6-10-29-13-16(26)14-31-18-12-15(2)22(25)21-23(28)17-8-4-5-9-19(17)32-24(18)21/h3-5,8-9,12,16,26H,1,6-7,10-11,13-14H2,2H3.
What are the key properties of 4-[3-(1-fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate?
4-[3-(1-fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate has a molecular weight of 460.52 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate is sourced from PubChem (CID 67472850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).