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

C31H35NO5S — CID 22459152

IUPAC5-[4-[3-[4-[4-(2-methylpropyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIInChI=1S/C31H35NO5S/c1-4-6-24-20-27(37-26-11-7-22(8-12-26)19-21(2)3)15-16-28(24)36-18-5-17-35-25-13-9-23(10-14-25)29-30(33)32-31(34)38-29/h7-16,20-21,29H,4-6,17-19H2,1-3H3,(H,32,33,34)
InChIKeyFNKVFLXYXZCKKE-UHFFFAOYSA-N
MW533.69 g/mol
LogP7.50
Rot. Bonds13

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

5-[4-[3-[4-[4-(2-methylpropyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 22459152) has the molecular formula C31H35NO5S and a molecular weight of 533.69 g/mol. Its IUPAC name is 5-[4-[3-[4-[4-(2-methylpropyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[3-[4-[4-(2-methylpropyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
PubChem CID22459152
Molecular FormulaC31H35NO5S
Molecular Weight533.69 g/mol
Exact Mass533.22
IUPAC Name5-[4-[3-[4-[4-(2-methylpropyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIInChI=1S/C31H35NO5S/c1-4-6-24-20-27(37-26-11-7-22(8-12-26)19-21(2)3)15-16-28(24)36-18-5-17-35-25-13-9-23(10-14-25)29-30(33)32-31(34)38-29/h7-16,20-21,29H,4-6,17-19H2,1-3H3,(H,32,33,34)
InChIKeyFNKVFLXYXZCKKE-UHFFFAOYSA-N
XLogP7.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 57.50
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-(2-methylpropyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[4-[3-[4-[4-(2-methylpropyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (CID 22459152) is 5-[4-[3-[4-[4-(2-methylpropyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[4-[3-[4-[4-(2-methylpropyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[4-[3-[4-[4-(2-methylpropyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione is CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1.
What is the InChIKey of 5-[4-[3-[4-[4-(2-methylpropyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FNKVFLXYXZCKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5S/c1-4-6-24-20-27(37-26-11-7-22(8-12-26)19-21(2)3)15-16-28(24)36-18-5-17-35-25-13-9-23(10-14-25)29-30(33)32-31(34)38-29/h7-16,20-21,29H,4-6,17-19H2,1-3H3,(H,32,33,34).
What are the key properties of 5-[4-[3-[4-[4-(2-methylpropyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
5-[4-[3-[4-[4-(2-methylpropyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 533.69 g/mol, XLogP of 7.50, 13 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-(2-methylpropyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22459152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).