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

C28H35NO4S — CID 54585194

IUPAC(5R)-5-[3-[3-[4-(cyclohexylmethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
InChIInChI=1S/C28H35NO4S/c1-2-8-22-18-21(17-20-9-4-3-5-10-20)13-14-25(22)33-16-7-15-32-24-12-6-11-23(19-24)26-27(30)29-28(31)34-26/h6,11-14,18-20,26H,2-5,7-10,15-17H2,1H3,(H,29,30,31)/t26-/m1/s1
InChIKeyUJHOOSFHNXHHKX-AREMUKBSSA-N
MW481.66 g/mol
LogP6.63
Rot. Bonds11

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

(5R)-5-[3-[3-[4-(cyclohexylmethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 54585194) has the molecular formula C28H35NO4S and a molecular weight of 481.66 g/mol. Its IUPAC name is (5R)-5-[3-[3-[4-(cyclohexylmethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[3-[3-[4-(cyclohexylmethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
PubChem CID54585194
Molecular FormulaC28H35NO4S
Molecular Weight481.66 g/mol
Exact Mass481.23
IUPAC Name(5R)-5-[3-[3-[4-(cyclohexylmethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
InChIInChI=1S/C28H35NO4S/c1-2-8-22-18-21(17-20-9-4-3-5-10-20)13-14-25(22)33-16-7-15-32-24-12-6-11-23(19-24)26-27(30)29-28(31)34-26/h6,11-14,18-20,26H,2-5,7-10,15-17H2,1H3,(H,29,30,31)/t26-/m1/s1
InChIKeyUJHOOSFHNXHHKX-AREMUKBSSA-N
XLogP6.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5R)-5-[3-[3-[4-(cyclohexylmethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-5-[3-[3-[4-(cyclohexylmethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (CID 54585194) is (5R)-5-[3-[3-[4-(cyclohexylmethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[3-[3-[4-(cyclohexylmethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[3-[3-[4-(cyclohexylmethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione is CCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1.
What is the InChIKey of (5R)-5-[3-[3-[4-(cyclohexylmethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is UJHOOSFHNXHHKX-AREMUKBSSA-N. The full InChI is InChI=1S/C28H35NO4S/c1-2-8-22-18-21(17-20-9-4-3-5-10-20)13-14-25(22)33-16-7-15-32-24-12-6-11-23(19-24)26-27(30)29-28(31)34-26/h6,11-14,18-20,26H,2-5,7-10,15-17H2,1H3,(H,29,30,31)/t26-/m1/s1.
What are the key properties of (5R)-5-[3-[3-[4-(cyclohexylmethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
(5R)-5-[3-[3-[4-(cyclohexylmethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 481.66 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[3-[3-[4-(cyclohexylmethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54585194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).