diethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate

C28H37NO5 — CID 70578184

IUPACdiethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate
SMILESCCOC(=O)CCCCCCC(NCCC(=O)c1ccccc1-c1ccccc1)C(=O)OCC
InChIInChI=1S/C28H37NO5/c1-3-33-27(31)19-11-6-5-10-18-25(28(32)34-4-2)29-21-20-26(30)24-17-13-12-16-23(24)22-14-8-7-9-15-22/h7-9,12-17,25,29H,3-6,10-11,18-21H2,1-2H3
InChIKeyHUXDUXTWWJEKGQ-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.35
Rot. Bonds16

About diethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate

diethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate (PubChem CID 70578184) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is diethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate
PubChem CID70578184
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Namediethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate
SMILESCCOC(=O)CCCCCCC(NCCC(=O)c1ccccc1-c1ccccc1)C(=O)OCC
InChIInChI=1S/C28H37NO5/c1-3-33-27(31)19-11-6-5-10-18-25(28(32)34-4-2)29-21-20-26(30)24-17-13-12-16-23(24)22-14-8-7-9-15-22/h7-9,12-17,25,29H,3-6,10-11,18-21H2,1-2H3
InChIKeyHUXDUXTWWJEKGQ-UHFFFAOYSA-N
XLogP5.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.35
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 diethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate?
The IUPAC name of diethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate (CID 70578184) is diethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate.
What is the SMILES notation for diethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate?
The canonical SMILES for diethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate is CCOC(=O)CCCCCCC(NCCC(=O)c1ccccc1-c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate?
The InChIKey is HUXDUXTWWJEKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5/c1-3-33-27(31)19-11-6-5-10-18-25(28(32)34-4-2)29-21-20-26(30)24-17-13-12-16-23(24)22-14-8-7-9-15-22/h7-9,12-17,25,29H,3-6,10-11,18-21H2,1-2H3.
What are the key properties of diethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate?
diethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate has a molecular weight of 467.61 g/mol, XLogP of 5.35, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-oxo-3-(2-phenylphenyl)propyl]amino]nonanedioate is sourced from PubChem (CID 70578184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).