(5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione

C26H31NO6 — CID 54582294

IUPAC(5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione
SMILESCCCc1cc(C2CCOCC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1
InChIInChI=1S/C26H31NO6/c1-2-5-20-16-19(18-10-14-30-15-11-18)8-9-23(20)32-13-4-12-31-22-7-3-6-21(17-22)24-25(28)27-26(29)33-24/h3,6-9,16-18,24H,2,4-5,10-15H2,1H3,(H,27,28,29)/t24-/m0/s1
InChIKeyIWNZFRIMIJVODM-DEOSSOPVSA-N
MW453.54 g/mol
LogP4.69
Rot. Bonds10

About (5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione

(5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione (PubChem CID 54582294) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is (5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione
PubChem CID54582294
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name(5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione
SMILESCCCc1cc(C2CCOCC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1
InChIInChI=1S/C26H31NO6/c1-2-5-20-16-19(18-10-14-30-15-11-18)8-9-23(20)32-13-4-12-31-22-7-3-6-21(17-22)24-25(28)27-26(29)33-24/h3,6-9,16-18,24H,2,4-5,10-15H2,1H3,(H,27,28,29)/t24-/m0/s1
InChIKeyIWNZFRIMIJVODM-DEOSSOPVSA-N
XLogP4.69
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of (5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione (CID 54582294) is (5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione is CCCc1cc(C2CCOCC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1.
What is the InChIKey of (5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione?
The InChIKey is IWNZFRIMIJVODM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31NO6/c1-2-5-20-16-19(18-10-14-30-15-11-18)8-9-23(20)32-13-4-12-31-22-7-3-6-21(17-22)24-25(28)27-26(29)33-24/h3,6-9,16-18,24H,2,4-5,10-15H2,1H3,(H,27,28,29)/t24-/m0/s1.
What are the key properties of (5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione?
(5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione has a molecular weight of 453.54 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[3-[4-(oxan-4-yl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 54582294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).