10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate

C41H50N4O5 — CID 59645603

About 10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate

10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate (PubChem CID 59645603) has the molecular formula C41H50N4O5 and a molecular weight of 678.87 g/mol. Its IUPAC name is 10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate
• PubChem CID: 59645603
• Molecular Formula: C41H50N4O5
• Molecular Weight: 678.87 g/mol
• Exact Mass: 678.38
• IUPAC Name: 10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCCCCCOc1ccc(/N=N/c2ccc3c4c(cccc24)NC(C)(COc2ccc(OCC)cc2)N3)cc1
• InChI: InChI=1S/C41H50N4O5/c1-5-47-32-21-23-34(24-22-32)50-29-41(4)42-37-16-14-15-35-36(25-26-38(43-41)39(35)37)45-44-31-17-19-33(20-18-31)48-27-12-10-8-6-7-9-11-13-28-49-40(46)30(2)3/h14-26,42-43H,2,5-13,27-29H2,1,3-4H3/b45-44+
• InChIKey: CUGZVTWEAVHFLP-JQOKOOLQSA-N
• XLogP: 10.91
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.87
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate?

The IUPAC name of 10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate (CID 59645603) is 10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate.

What is the SMILES notation for 10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate?

The canonical SMILES for 10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCOc1ccc(/N=N/c2ccc3c4c(cccc24)NC(C)(COc2ccc(OCC)cc2)N3)cc1.

What is the InChIKey of 10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate?

The InChIKey is CUGZVTWEAVHFLP-JQOKOOLQSA-N. The full InChI is InChI=1S/C41H50N4O5/c1-5-47-32-21-23-34(24-22-32)50-29-41(4)42-37-16-14-15-35-36(25-26-38(43-41)39(35)37)45-44-31-17-19-33(20-18-31)48-27-12-10-8-6-7-9-11-13-28-49-40(46)30(2)3/h14-26,42-43H,2,5-13,27-29H2,1,3-4H3/b45-44+.

What are the key properties of 10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate?

10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate has a molecular weight of 678.87 g/mol, XLogP of 10.91, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[[2-[(4-ethoxyphenoxy)methyl]-2-methyl-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate is sourced from PubChem (CID 59645603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).