[4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate

C37H45NO8 — CID 67846651

About [4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 67846651) has the molecular formula C37H45NO8 and a molecular weight of 631.77 g/mol. Its IUPAC name is [4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
• PubChem CID: 67846651
• Molecular Formula: C37H45NO8
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.31
• IUPAC Name: [4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
• SMILES: CCCNCC(COc1ccc(/C(=C(/CC)c2ccc3c(c2)OCO3)c2ccc(OCOC(=O)C(C)(C)C)cc2)cc1)OC(C)=O
• InChI: InChI=1S/C37H45NO8/c1-7-19-38-21-31(46-25(3)39)22-41-29-14-9-26(10-15-29)35(32(8-2)28-13-18-33-34(20-28)44-24-43-33)27-11-16-30(17-12-27)42-23-45-36(40)37(4,5)6/h9-18,20,31,38H,7-8,19,21-24H2,1-6H3/b35-32+
• InChIKey: ZIAGPXULNTYRLR-LVYIWIAJSA-N
• XLogP: 7.02
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	7.02
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 67846651) is [4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate is CCCNCC(COc1ccc(/C(=C(/CC)c2ccc3c(c2)OCO3)c2ccc(OCOC(=O)C(C)(C)C)cc2)cc1)OC(C)=O.

What is the InChIKey of [4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate?

The InChIKey is ZIAGPXULNTYRLR-LVYIWIAJSA-N. The full InChI is InChI=1S/C37H45NO8/c1-7-19-38-21-31(46-25(3)39)22-41-29-14-9-26(10-15-29)35(32(8-2)28-13-18-33-34(20-28)44-24-43-33)27-11-16-30(17-12-27)42-23-45-36(40)37(4,5)6/h9-18,20,31,38H,7-8,19,21-24H2,1-6H3/b35-32+.

What are the key properties of [4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate?

[4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 631.77 g/mol, XLogP of 7.02, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-1-[4-[2-acetyloxy-3-(propylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 67846651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).