[4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate

C30H43NO4 — CID 137444505

About [4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate

[4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate (PubChem CID 137444505) has the molecular formula C30H43NO4 and a molecular weight of 481.68 g/mol. Its IUPAC name is [4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate
• PubChem CID: 137444505
• Molecular Formula: C30H43NO4
• Molecular Weight: 481.68 g/mol
• Exact Mass: 481.32
• IUPAC Name: [4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate
• SMILES: C=CC(=O)OC(C)(C)CCOC(C)(N)c1ccc(C(C)(C)c2ccc(C(C)(C)OCC)cc2)cc1
• InChI: InChI=1S/C30H43NO4/c1-10-26(32)35-27(3,4)20-21-34-30(9,31)25-18-14-23(15-19-25)28(5,6)22-12-16-24(17-13-22)29(7,8)33-11-2/h10,12-19H,1,11,20-21,31H2,2-9H3
• InChIKey: GOKCYFFNWYPMOO-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 70.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.68
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate?

The IUPAC name of [4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate (CID 137444505) is [4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate.

What is the SMILES notation for [4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate?

The canonical SMILES for [4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)CCOC(C)(N)c1ccc(C(C)(C)c2ccc(C(C)(C)OCC)cc2)cc1.

What is the InChIKey of [4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate?

The InChIKey is GOKCYFFNWYPMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO4/c1-10-26(32)35-27(3,4)20-21-34-30(9,31)25-18-14-23(15-19-25)28(5,6)22-12-16-24(17-13-22)29(7,8)33-11-2/h10,12-19H,1,11,20-21,31H2,2-9H3.

What are the key properties of [4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate?

[4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate has a molecular weight of 481.68 g/mol, XLogP of 6.33, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate is sourced from PubChem (CID 137444505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).