2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate

C94H90N2O16 — CID 166049947

About 2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate

2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate (PubChem CID 166049947) has the molecular formula C94H90N2O16 and a molecular weight of 1503.75 g/mol. Its IUPAC name is 2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate
• PubChem CID: 166049947
• Molecular Formula: C94H90N2O16
• Molecular Weight: 1503.75 g/mol
• Exact Mass: 1502.63
• IUPAC Name: 2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOC(=O)C(Cc1ccccc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccccc1)C(=O)OCCOC(=O)C(=C)C)C5=O
• InChI: InChI=1S/C94H90N2O16/c1-53(2)87(101)105-43-45-107-89(103)69(47-55-23-19-17-20-24-55)95-83(97)65-49-71(109-61-35-27-57(28-36-61)91(5,6)7)77-79-73(111-63-39-31-59(32-40-63)93(11,12)13)51-67-76-68(86(100)96(85(67)99)70(48-56-25-21-18-22-26-56)90(104)108-46-44-106-88(102)54(3)4)52-74(112-64-41-33-60(34-42-64)94(14,15)16)80(82(76)79)78-72(50-66(84(95)98)75(65)81(77)78)110-62-37-29-58(30-38-62)92(8,9)10/h17-42,49-52,69-70H,1,3,43-48H2,2,4-16H3
• InChIKey: VVORPOWTYAKUMV-UHFFFAOYSA-N
• XLogP: 19.84
• TPSA: 216.88 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.75
LogP ≤ 5	19.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate (CID 166049947) is 2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)C(Cc1ccccc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccccc1)C(=O)OCCOC(=O)C(=C)C)C5=O.

What is the InChIKey of 2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate?

The InChIKey is VVORPOWTYAKUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H90N2O16/c1-53(2)87(101)105-43-45-107-89(103)69(47-55-23-19-17-20-24-55)95-83(97)65-49-71(109-61-35-27-57(28-36-61)91(5,6)7)77-79-73(111-63-39-31-59(32-40-63)93(11,12)13)51-67-76-68(86(100)96(85(67)99)70(48-56-25-21-18-22-26-56)90(104)108-46-44-106-88(102)54(3)4)52-74(112-64-41-33-60(34-42-64)94(14,15)16)80(82(76)79)78-72(50-66(84(95)98)75(65)81(77)78)110-62-37-29-58(30-38-62)92(8,9)10/h17-42,49-52,69-70H,1,3,43-48H2,2,4-16H3.

What are the key properties of 2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate?

2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 1503.75 g/mol, XLogP of 19.84, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-phenyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 166049947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).