(4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate

C48H39N3O9 — CID 139812443

IUPAC(4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate
SMILESO=C(CCn1c(=O)n(CCC(=O)Oc2ccc(-c3ccccc3)cc2)c(=O)n(CCC(=O)Oc2ccc(-c3ccccc3)cc2)c1=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H39N3O9/c52-43(58-40-22-16-37(17-23-40)34-10-4-1-5-11-34)28-31-49-46(55)50(32-29-44(53)59-41-24-18-38(19-25-41)35-12-6-2-7-13-35)48(57)51(47(49)56)33-30-45(54)60-42-26-20-39(21-27-42)36-14-8-3-9-15-36/h1-27H,28-33H2
InChIKeyIYPONHIIEKZXBI-UHFFFAOYSA-N
MW801.85 g/mol
LogP7.16
Rot. Bonds15

About (4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate

(4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate (PubChem CID 139812443) has the molecular formula C48H39N3O9 and a molecular weight of 801.85 g/mol. Its IUPAC name is (4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Name(4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate
PubChem CID139812443
Molecular FormulaC48H39N3O9
Molecular Weight801.85 g/mol
Exact Mass801.27
IUPAC Name(4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate
SMILESO=C(CCn1c(=O)n(CCC(=O)Oc2ccc(-c3ccccc3)cc2)c(=O)n(CCC(=O)Oc2ccc(-c3ccccc3)cc2)c1=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H39N3O9/c52-43(58-40-22-16-37(17-23-40)34-10-4-1-5-11-34)28-31-49-46(55)50(32-29-44(53)59-41-24-18-38(19-25-41)35-12-6-2-7-13-35)48(57)51(47(49)56)33-30-45(54)60-42-26-20-39(21-27-42)36-14-8-3-9-15-36/h1-27H,28-33H2
InChIKeyIYPONHIIEKZXBI-UHFFFAOYSA-N
XLogP7.16
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.85
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of (4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate (CID 139812443) is (4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for (4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for (4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate is O=C(CCn1c(=O)n(CCC(=O)Oc2ccc(-c3ccccc3)cc2)c(=O)n(CCC(=O)Oc2ccc(-c3ccccc3)cc2)c1=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is IYPONHIIEKZXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39N3O9/c52-43(58-40-22-16-37(17-23-40)34-10-4-1-5-11-34)28-31-49-46(55)50(32-29-44(53)59-41-24-18-38(19-25-41)35-12-6-2-7-13-35)48(57)51(47(49)56)33-30-45(54)60-42-26-20-39(21-27-42)36-14-8-3-9-15-36/h1-27H,28-33H2.
What are the key properties of (4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate?
(4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 801.85 g/mol, XLogP of 7.16, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 139812443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).