pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate

C41H39N3O4 — CID 137071439

About pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate

pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate (PubChem CID 137071439) has the molecular formula C41H39N3O4 and a molecular weight of 637.78 g/mol. Its IUPAC name is pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate
• PubChem CID: 137071439
• Molecular Formula: C41H39N3O4
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.29
• IUPAC Name: pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate
• SMILES: CCCCCOC(=O)C(C)Oc1ccc(-c2nc(C3=CCC(c4ccccc4)C=C3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
• InChI: InChI=1S/C41H39N3O4/c1-3-4-11-26-47-41(46)28(2)48-35-24-25-36(37(45)27-35)40-43-38(33-20-16-31(17-21-33)29-12-7-5-8-13-29)42-39(44-40)34-22-18-32(19-23-34)30-14-9-6-10-15-30/h5-10,12-18,20-25,27-28,32,45H,3-4,11,19,26H2,1-2H3
• InChIKey: TVQUHDQACLDELT-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 94.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate?

The IUPAC name of pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate (CID 137071439) is pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate.

What is the SMILES notation for pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate?

The canonical SMILES for pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate is CCCCCOC(=O)C(C)Oc1ccc(-c2nc(C3=CCC(c4ccccc4)C=C3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.

What is the InChIKey of pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate?

The InChIKey is TVQUHDQACLDELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O4/c1-3-4-11-26-47-41(46)28(2)48-35-24-25-36(37(45)27-35)40-43-38(33-20-16-31(17-21-33)29-12-7-5-8-13-29)42-39(44-40)34-22-18-32(19-23-34)30-14-9-6-10-15-30/h5-10,12-18,20-25,27-28,32,45H,3-4,11,19,26H2,1-2H3.

What are the key properties of pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate?

pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate has a molecular weight of 637.78 g/mol, XLogP of 9.21, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate is sourced from PubChem (CID 137071439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).