3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate

C29H29NO4 — CID 163691832

About 3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate

3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 163691832) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is 3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 163691832
• Molecular Formula: C29H29NO4
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.21
• IUPAC Name: 3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)c(N)c2)cc1
• InChI: InChI=1S/C29H29NO4/c1-19(2)28(31)33-17-5-6-21-7-9-22(10-8-21)24-13-16-26(27(30)18-24)23-11-14-25(15-12-23)34-29(32)20(3)4/h7-16,18H,1,3,5-6,17,30H2,2,4H3
• InChIKey: JTPSCPJMINZNIO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 78.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate (CID 163691832) is 3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate.

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

The canonical SMILES for 3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)c(N)c2)cc1.

What is the InChIKey of 3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is JTPSCPJMINZNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-19(2)28(31)33-17-5-6-21-7-9-22(10-8-21)24-13-16-26(27(30)18-24)23-11-14-25(15-12-23)34-29(32)20(3)4/h7-16,18H,1,3,5-6,17,30H2,2,4H3.

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

3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 455.55 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 163691832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).