(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate

C23H22O5S — CID 167351239

IUPAC(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate
SMILESC=CC(=O)OCCCCC(=O)Oc1cc(C)c2sc3ccccc3c(=O)c2c1C
InChIInChI=1S/C23H22O5S/c1-4-19(24)27-12-8-7-11-20(25)28-17-13-14(2)23-21(15(17)3)22(26)16-9-5-6-10-18(16)29-23/h4-6,9-10,13H,1,7-8,11-12H2,2-3H3
InChIKeyNIGIHOWRFHAINK-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.84
Rot. Bonds7

About (1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate

(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate (PubChem CID 167351239) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is (1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate.

Molecular Properties

Compound Name(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate
PubChem CID167351239
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Name(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate
SMILESC=CC(=O)OCCCCC(=O)Oc1cc(C)c2sc3ccccc3c(=O)c2c1C
InChIInChI=1S/C23H22O5S/c1-4-19(24)27-12-8-7-11-20(25)28-17-13-14(2)23-21(15(17)3)22(26)16-9-5-6-10-18(16)29-23/h4-6,9-10,13H,1,7-8,11-12H2,2-3H3
InChIKeyNIGIHOWRFHAINK-UHFFFAOYSA-N
XLogP4.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
(9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate
CID 167351185
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate
CID 58325531
5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate
CID 177308252
2-(4-hydroxybutoxy)-1,3,4-trimethylthioxanthen-9-one
CID 167338730
5-(9-oxothioxanthen-3-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
CID 177308292
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-3-carboxylate
CID 58385540
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate
CID 171768470
5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate
CID 177308271
[3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58261293
5-(9-oxothioxanthen-2-yl)oxycarbonyloxypentan-2-yl prop-2-enoate
CID 177308258
1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate
CID 69126349

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate?
The IUPAC name of (1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate (CID 167351239) is (1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate.
What is the SMILES notation for (1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate?
The canonical SMILES for (1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate is C=CC(=O)OCCCCC(=O)Oc1cc(C)c2sc3ccccc3c(=O)c2c1C.
What is the InChIKey of (1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate?
The InChIKey is NIGIHOWRFHAINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5S/c1-4-19(24)27-12-8-7-11-20(25)28-17-13-14(2)23-21(15(17)3)22(26)16-9-5-6-10-18(16)29-23/h4-6,9-10,13H,1,7-8,11-12H2,2-3H3.
What are the key properties of (1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate?
(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate has a molecular weight of 410.49 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate is sourced from PubChem (CID 167351239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).