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

C36H37NO9 — CID 163793729

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

2-[2-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-oxoethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 163793729) has the molecular formula C36H37NO9 and a molecular weight of 627.69 g/mol. Its IUPAC name is 2-[2-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-oxoethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-oxoethoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 163793729
• Molecular Formula: C36H37NO9
• Molecular Weight: 627.69 g/mol
• Exact Mass: 627.25
• IUPAC Name: 2-[2-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-oxoethoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOCC(=O)c1cc(-c2ccc(OC(=O)C(=C)C)cc2)cc(-c2ccc(OCCOC(=O)C(=C)C)c(N)c2)c1
• InChI: InChI=1S/C36H37NO9/c1-22(2)34(39)44-14-13-42-21-32(38)29-18-27(25-7-10-30(11-8-25)46-36(41)24(5)6)17-28(19-29)26-9-12-33(31(37)20-26)43-15-16-45-35(40)23(3)4/h7-12,17-20H,1,3,5,13-16,21,37H2,2,4,6H3
• InChIKey: MYZIIMAIDTYZDR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.69
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[2-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-oxoethoxy]ethyl 2-methylprop-2-enoate (CID 163793729) is 2-[2-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-oxoethoxy]ethyl 2-methylprop-2-enoate.

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

The canonical SMILES for 2-[2-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-oxoethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCC(=O)c1cc(-c2ccc(OC(=O)C(=C)C)cc2)cc(-c2ccc(OCCOC(=O)C(=C)C)c(N)c2)c1.

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

The InChIKey is MYZIIMAIDTYZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO9/c1-22(2)34(39)44-14-13-42-21-32(38)29-18-27(25-7-10-30(11-8-25)46-36(41)24(5)6)17-28(19-29)26-9-12-33(31(37)20-26)43-15-16-45-35(40)23(3)4/h7-12,17-20H,1,3,5,13-16,21,37H2,2,4,6H3.

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

2-[2-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-oxoethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 627.69 g/mol, XLogP of 5.90, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-oxoethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 163793729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).