2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate

C35H37NO8 — CID 163857944

About 2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate

2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 163857944) has the molecular formula C35H37NO8 and a molecular weight of 599.68 g/mol. Its IUPAC name is 2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 163857944
• Molecular Formula: C35H37NO8
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.25
• IUPAC Name: 2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(-c2cc(OC(=O)C(=C)C)cc(-c3ccc(OCCOC(=O)C(=C)C)c(N)c3)c2)cc1C
• InChI: InChI=1S/C35H37NO8/c1-21(2)33(37)42-14-12-40-31-10-8-25(16-24(31)7)27-17-28(19-29(18-27)44-35(39)23(5)6)26-9-11-32(30(36)20-26)41-13-15-43-34(38)22(3)4/h8-11,16-20H,1,3,5,12-15,36H2,2,4,6-7H3
• InChIKey: OZZAMUNZSWUQNA-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 123.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate (CID 163857944) is 2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(-c2cc(OC(=O)C(=C)C)cc(-c3ccc(OCCOC(=O)C(=C)C)c(N)c3)c2)cc1C.

What is the InChIKey of 2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is OZZAMUNZSWUQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO8/c1-21(2)33(37)42-14-12-40-31-10-8-25(16-24(31)7)27-17-28(19-29(18-27)44-35(39)23(5)6)26-9-11-32(30(36)20-26)41-13-15-43-34(38)22(3)4/h8-11,16-20H,1,3,5,12-15,36H2,2,4,6-7H3.

What are the key properties of 2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate?

2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 599.68 g/mol, XLogP of 6.39, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 163857944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).