2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C66H66N4O16 — CID 145446938

About 2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 145446938) has the molecular formula C66H66N4O16 and a molecular weight of 1171.27 g/mol. Its IUPAC name is 2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 145446938
• Molecular Formula: C66H66N4O16
• Molecular Weight: 1171.27 g/mol
• Exact Mass: 1170.45
• IUPAC Name: 2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)Oc1ccccc1-c1cc(C(C)(c2ccc(-c3ccccc3)cc2)c2ccc(OC(=O)NCCOC(=O)C(=C)C)c(-c3ccccc3OC(=O)NCCOC(=O)C(=C)C)c2)ccc1OC(=O)NCCOC(=O)C(=C)C
• InChI: InChI=1S/C66H66N4O16/c1-41(2)58(71)79-35-31-67-62(75)83-54-21-15-13-19-50(54)52-39-48(27-29-56(52)85-64(77)69-33-37-81-60(73)43(5)6)66(9,47-25-23-46(24-26-47)45-17-11-10-12-18-45)49-28-30-57(86-65(78)70-34-38-82-61(74)44(7)8)53(40-49)51-20-14-16-22-55(51)84-63(76)68-32-36-80-59(72)42(3)4/h10-30,39-40H,1,3,5,7,31-38H2,2,4,6,8-9H3,(H,67,75)(H,68,76)(H,69,77)(H,70,78)
• InChIKey: LEJUOTOZJMAESH-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 258.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.27
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	4
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 145446938) is 2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Oc1ccccc1-c1cc(C(C)(c2ccc(-c3ccccc3)cc2)c2ccc(OC(=O)NCCOC(=O)C(=C)C)c(-c3ccccc3OC(=O)NCCOC(=O)C(=C)C)c2)ccc1OC(=O)NCCOC(=O)C(=C)C.

What is the InChIKey of 2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is LEJUOTOZJMAESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H66N4O16/c1-41(2)58(71)79-35-31-67-62(75)83-54-21-15-13-19-50(54)52-39-48(27-29-56(52)85-64(77)69-33-37-81-60(73)43(5)6)66(9,47-25-23-46(24-26-47)45-17-11-10-12-18-45)49-28-30-57(86-65(78)70-34-38-82-61(74)44(7)8)53(40-49)51-20-14-16-22-55(51)84-63(76)68-32-36-80-59(72)42(3)4/h10-30,39-40H,1,3,5,7,31-38H2,2,4,6,8-9H3,(H,67,75)(H,68,76)(H,69,77)(H,70,78).

What are the key properties of 2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 1171.27 g/mol, XLogP of 10.87, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 145446938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).