[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate

C24H24O7S — CID 58325531

IUPAC[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate
SMILESC=CC(=O)OCCCCOCC(O)COC(=O)c1cccc2sc3ccccc3c(=O)c12
InChIInChI=1S/C24H24O7S/c1-2-21(26)30-13-6-5-12-29-14-16(25)15-31-24(28)18-9-7-11-20-22(18)23(27)17-8-3-4-10-19(17)32-20/h2-4,7-11,16,25H,1,5-6,12-15H2
InChIKeyPSKRVMFAIGBSKU-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.46
Rot. Bonds11

About [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate

[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate (PubChem CID 58325531) has the molecular formula C24H24O7S and a molecular weight of 456.52 g/mol. Its IUPAC name is [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate
PubChem CID58325531
Molecular FormulaC24H24O7S
Molecular Weight456.52 g/mol
Exact Mass456.12
IUPAC Name[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate
SMILESC=CC(=O)OCCCCOCC(O)COC(=O)c1cccc2sc3ccccc3c(=O)c12
InChIInChI=1S/C24H24O7S/c1-2-21(26)30-13-6-5-12-29-14-16(25)15-31-24(28)18-9-7-11-20-22(18)23(27)17-8-3-4-10-19(17)32-20/h2-4,7-11,16,25H,1,5-6,12-15H2
InChIKeyPSKRVMFAIGBSKU-UHFFFAOYSA-N
XLogP3.46
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate
CID 58385540
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 155301453
(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate
CID 167351239
5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate
CID 177308271
4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate
CID 58385532
5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate
CID 177308252
4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate
CID 87737333
2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate
CID 91104331
(2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate
CID 89094259
(2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate
CID 54261077

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate?
The IUPAC name of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate (CID 58325531) is [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate.
What is the SMILES notation for [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate?
The canonical SMILES for [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate is C=CC(=O)OCCCCOCC(O)COC(=O)c1cccc2sc3ccccc3c(=O)c12.
What is the InChIKey of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate?
The InChIKey is PSKRVMFAIGBSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O7S/c1-2-21(26)30-13-6-5-12-29-14-16(25)15-31-24(28)18-9-7-11-20-22(18)23(27)17-8-3-4-10-19(17)32-20/h2-4,7-11,16,25H,1,5-6,12-15H2.
What are the key properties of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate?
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate is sourced from PubChem (CID 58325531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).