2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

C44H54N2O10 — CID 145446970

About 2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 145446970) has the molecular formula C44H54N2O10 and a molecular weight of 770.92 g/mol. Its IUPAC name is 2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 145446970
• Molecular Formula: C44H54N2O10
• Molecular Weight: 770.92 g/mol
• Exact Mass: 770.38
• IUPAC Name: 2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)OCCOc1ccc(C(C)(c2ccc(OCCOC(=O)NCCOC(=O)C(=C)C)cc2)c2ccc(C3CCCCC3)cc2)cc1
• InChI: InChI=1S/C44H54N2O10/c1-31(2)40(47)53-25-23-45-42(49)55-29-27-51-38-19-15-36(16-20-38)44(5,35-13-11-34(12-14-35)33-9-7-6-8-10-33)37-17-21-39(22-18-37)52-28-30-56-43(50)46-24-26-54-41(48)32(3)4/h11-22,33H,1,3,6-10,23-30H2,2,4-5H3,(H,45,49)(H,46,50)
• InChIKey: JVHVBLYYUQIMND-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.92
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 145446970) is 2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCOc1ccc(C(C)(c2ccc(OCCOC(=O)NCCOC(=O)C(=C)C)cc2)c2ccc(C3CCCCC3)cc2)cc1.

What is the InChIKey of 2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is JVHVBLYYUQIMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N2O10/c1-31(2)40(47)53-25-23-45-42(49)55-29-27-51-38-19-15-36(16-20-38)44(5,35-13-11-34(12-14-35)33-9-7-6-8-10-33)37-17-21-39(22-18-37)52-28-30-56-43(50)46-24-26-54-41(48)32(3)4/h11-22,33H,1,3,6-10,23-30H2,2,4-5H3,(H,45,49)(H,46,50).

What are the key properties of 2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?

2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 770.92 g/mol, XLogP of 7.54, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 145446970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).