2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione

C48H52N2O5 — CID 22113896

IUPAC2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione
SMILESCCCC(O)(CCc1ccccc1)CC(=O)C(C(=O)N1C(=O)OCC1c1ccccc1)C(CC)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C48H52N2O5/c1-3-29-48(54,30-28-36-18-9-5-10-19-36)32-44(51)45(46(52)50-43(35-55-47(50)53)39-24-15-8-16-25-39)42(4-2)40-26-17-27-41(31-40)49(33-37-20-11-6-12-21-37)34-38-22-13-7-14-23-38/h5-27,31,42-43,45,54H,3-4,28-30,32-35H2,1-2H3
InChIKeyCASWNTATJIVMKI-UHFFFAOYSA-N
MW736.95 g/mol
LogP9.85
Rot. Bonds18

About 2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione

2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione (PubChem CID 22113896) has the molecular formula C48H52N2O5 and a molecular weight of 736.95 g/mol. Its IUPAC name is 2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione.

Molecular Properties

Compound Name2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione
PubChem CID22113896
Molecular FormulaC48H52N2O5
Molecular Weight736.95 g/mol
Exact Mass736.39
IUPAC Name2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione
SMILESCCCC(O)(CCc1ccccc1)CC(=O)C(C(=O)N1C(=O)OCC1c1ccccc1)C(CC)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C48H52N2O5/c1-3-29-48(54,30-28-36-18-9-5-10-19-36)32-44(51)45(46(52)50-43(35-55-47(50)53)39-24-15-8-16-25-39)42(4-2)40-26-17-27-41(31-40)49(33-37-20-11-6-12-21-37)34-38-22-13-7-14-23-38/h5-27,31,42-43,45,54H,3-4,28-30,32-35H2,1-2H3
InChIKeyCASWNTATJIVMKI-UHFFFAOYSA-N
XLogP9.85
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.95
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione?
The IUPAC name of 2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione (CID 22113896) is 2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione.
What is the SMILES notation for 2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione?
The canonical SMILES for 2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione is CCCC(O)(CCc1ccccc1)CC(=O)C(C(=O)N1C(=O)OCC1c1ccccc1)C(CC)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of 2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione?
The InChIKey is CASWNTATJIVMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N2O5/c1-3-29-48(54,30-28-36-18-9-5-10-19-36)32-44(51)45(46(52)50-43(35-55-47(50)53)39-24-15-8-16-25-39)42(4-2)40-26-17-27-41(31-40)49(33-37-20-11-6-12-21-37)34-38-22-13-7-14-23-38/h5-27,31,42-43,45,54H,3-4,28-30,32-35H2,1-2H3.
What are the key properties of 2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione?
2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione has a molecular weight of 736.95 g/mol, XLogP of 9.85, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dibenzylamino)phenyl]propyl]-5-hydroxy-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-5-(2-phenylethyl)octane-1,3-dione is sourced from PubChem (CID 22113896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).