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

C24H24O7S — CID 58385540

IUPAC[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate
SMILESC=CC(=O)OCCCCOCC(O)COC(=O)c1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C24H24O7S/c1-2-22(26)30-12-6-5-11-29-14-17(25)15-31-24(28)16-9-10-19-21(13-16)32-20-8-4-3-7-18(20)23(19)27/h2-4,7-10,13,17,25H,1,5-6,11-12,14-15H2
InChIKeyKUEQHZNFSDBTLU-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.46
Rot. Bonds11

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

[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate (PubChem CID 58385540) 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-3-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate
PubChem CID58385540
Molecular FormulaC24H24O7S
Molecular Weight456.52 g/mol
Exact Mass456.12
IUPAC Name[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate
SMILESC=CC(=O)OCCCCOCC(O)COC(=O)c1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C24H24O7S/c1-2-22(26)30-12-6-5-11-29-14-17(25)15-31-24(28)16-9-10-19-21(13-16)32-20-8-4-3-7-18(20)23(19)27/h2-4,7-10,13,17,25H,1,5-6,11-12,14-15H2
InChIKeyKUEQHZNFSDBTLU-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'}

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Related Compounds

[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate
CID 58325531
(2-phenyl-2-prop-2-enoyloxyethyl) 9-oxothioxanthene-2-carboxylate
CID 89094259
4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate
CID 58385532
5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
CID 177308292
9-oxothioxanthene-3-carboxamide
CID 10848607
(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate
CID 167351239
(2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate
CID 54261077
4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
CID 141212702
4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate
CID 87737333
tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
CID 23018371
5-(9-oxothioxanthen-2-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
CID 177308258
14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
CID 130279709

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate?
The IUPAC name of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate (CID 58385540) is [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate?
The canonical SMILES for [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate is C=CC(=O)OCCCCOCC(O)COC(=O)c1ccc2c(=O)c3ccccc3sc2c1.
What is the InChIKey of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate?
The InChIKey is KUEQHZNFSDBTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O7S/c1-2-22(26)30-12-6-5-11-29-14-17(25)15-31-24(28)16-9-10-19-21(13-16)32-20-8-4-3-7-18(20)23(19)27/h2-4,7-10,13,17,25H,1,5-6,11-12,14-15H2.
What are the key properties of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate?
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-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-3-carboxylate is sourced from PubChem (CID 58385540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).