5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione

C33H31NO5S — CID 12017338

IUPAC5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIInChI=1S/C33H31NO5S/c1-2-7-26-22-29(39-28-16-10-24(11-17-28)23-8-4-3-5-9-23)18-19-30(26)38-21-6-20-37-27-14-12-25(13-15-27)31-32(35)34-33(36)40-31/h3-5,8-19,22,31H,2,6-7,20-21H2,1H3,(H,34,35,36)
InChIKeyGBIOHEUFDWLGGW-UHFFFAOYSA-N
MW553.68 g/mol
LogP7.97
Rot. Bonds12

About 5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione

5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 12017338) has the molecular formula C33H31NO5S and a molecular weight of 553.68 g/mol. Its IUPAC name is 5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
PubChem CID12017338
Molecular FormulaC33H31NO5S
Molecular Weight553.68 g/mol
Exact Mass553.19
IUPAC Name5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIInChI=1S/C33H31NO5S/c1-2-7-26-22-29(39-28-16-10-24(11-17-28)23-8-4-3-5-9-23)18-19-30(26)38-21-6-20-37-27-14-12-25(13-15-27)31-32(35)34-33(36)40-31/h3-5,8-19,22,31H,2,6-7,20-21H2,1H3,(H,34,35,36)
InChIKeyGBIOHEUFDWLGGW-UHFFFAOYSA-N
XLogP7.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (CID 12017338) is 5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione is CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1.
What is the InChIKey of 5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is GBIOHEUFDWLGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO5S/c1-2-7-26-22-29(39-28-16-10-24(11-17-28)23-8-4-3-5-9-23)18-19-30(26)38-21-6-20-37-27-14-12-25(13-15-27)31-32(35)34-33(36)40-31/h3-5,8-19,22,31H,2,6-7,20-21H2,1H3,(H,34,35,36).
What are the key properties of 5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 553.68 g/mol, XLogP of 7.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[4-(4-phenylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 12017338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).