11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate

C39H49N3O4 — CID 67570988

About 11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate

11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate (PubChem CID 67570988) has the molecular formula C39H49N3O4 and a molecular weight of 623.84 g/mol. Its IUPAC name is 11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate.

Molecular Properties

• Compound Name: 11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate
• PubChem CID: 67570988
• Molecular Formula: C39H49N3O4
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.37
• IUPAC Name: 11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCCCCCCOc1ccccc1C1(c2ccc(C)cc2C)N=C(c2ccc(C)cc2C)NC(=O)N1
• InChI: InChI=1S/C39H49N3O4/c1-6-36(43)46-25-17-13-11-9-7-8-10-12-16-24-45-35-19-15-14-18-34(35)39(33-23-21-29(3)27-31(33)5)41-37(40-38(44)42-39)32-22-20-28(2)26-30(32)4/h6,14-15,18-23,26-27H,1,7-13,16-17,24-25H2,2-5H3,(H2,40,41,42,44)
• InChIKey: YFFUIDMMGCEKDN-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate?

The IUPAC name of 11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate (CID 67570988) is 11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate.

What is the SMILES notation for 11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate?

The canonical SMILES for 11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCOc1ccccc1C1(c2ccc(C)cc2C)N=C(c2ccc(C)cc2C)NC(=O)N1.

What is the InChIKey of 11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate?

The InChIKey is YFFUIDMMGCEKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N3O4/c1-6-36(43)46-25-17-13-11-9-7-8-10-12-16-24-45-35-19-15-14-18-34(35)39(33-23-21-29(3)27-31(33)5)41-37(40-38(44)42-39)32-22-20-28(2)26-30(32)4/h6,14-15,18-23,26-27H,1,7-13,16-17,24-25H2,2-5H3,(H2,40,41,42,44).

What are the key properties of 11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate?

11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate has a molecular weight of 623.84 g/mol, XLogP of 8.50, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate is sourced from PubChem (CID 67570988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).