[3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate

C32H43NO4 — CID 70182364

About [3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate

[3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate (PubChem CID 70182364) has the molecular formula C32H43NO4 and a molecular weight of 505.70 g/mol. Its IUPAC name is [3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate.

Molecular Properties

• Compound Name: [3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate
• PubChem CID: 70182364
• Molecular Formula: C32H43NO4
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.32
• IUPAC Name: [3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate
• SMILES: C=CCCC(=O)OCc1ccc(OC(=O)CCC=C)c(C(CC)c2cccc(N(C(C)C)C(C)C)c2)c1
• InChI: InChI=1S/C32H43NO4/c1-8-11-16-31(34)36-22-25-18-19-30(37-32(35)17-12-9-2)29(20-25)28(10-3)26-14-13-15-27(21-26)33(23(4)5)24(6)7/h8-9,13-15,18-21,23-24,28H,1-2,10-12,16-17,22H2,3-7H3
• InChIKey: DCVOELYHWOYQFM-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate?

The IUPAC name of [3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate (CID 70182364) is [3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate.

What is the SMILES notation for [3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate?

The canonical SMILES for [3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate is C=CCCC(=O)OCc1ccc(OC(=O)CCC=C)c(C(CC)c2cccc(N(C(C)C)C(C)C)c2)c1.

What is the InChIKey of [3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate?

The InChIKey is DCVOELYHWOYQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO4/c1-8-11-16-31(34)36-22-25-18-19-30(37-32(35)17-12-9-2)29(20-25)28(10-3)26-14-13-15-27(21-26)33(23(4)5)24(6)7/h8-9,13-15,18-21,23-24,28H,1-2,10-12,16-17,22H2,3-7H3.

What are the key properties of [3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate?

[3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate has a molecular weight of 505.70 g/mol, XLogP of 7.73, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate is sourced from PubChem (CID 70182364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).