[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate

C39H49NO7 — CID 67846627

About [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 67846627) has the molecular formula C39H49NO7 and a molecular weight of 643.82 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
• PubChem CID: 67846627
• Molecular Formula: C39H49NO7
• Molecular Weight: 643.82 g/mol
• Exact Mass: 643.35
• IUPAC Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
• SMILES: CCC(=C(c1ccc(OCOC(=O)C(C)(C)C)cc1)c1ccc(OCC(O)CNCC2CCCCC2)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C39H49NO7/c1-5-34(30-15-20-35-36(21-30)46-26-45-35)37(29-13-18-33(19-14-29)44-25-47-38(42)39(2,3)4)28-11-16-32(17-12-28)43-24-31(41)23-40-22-27-9-7-6-8-10-27/h11-21,27,31,40-41H,5-10,22-26H2,1-4H3
• InChIKey: KVXNQKNNLKHYNG-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.82
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 67846627) is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate is CCC(=C(c1ccc(OCOC(=O)C(C)(C)C)cc1)c1ccc(OCC(O)CNCC2CCCCC2)cc1)c1ccc2c(c1)OCO2.

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

The InChIKey is KVXNQKNNLKHYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO7/c1-5-34(30-15-20-35-36(21-30)46-26-45-35)37(29-13-18-33(19-14-29)44-25-47-38(42)39(2,3)4)28-11-16-32(17-12-28)43-24-31(41)23-40-22-27-9-7-6-8-10-27/h11-21,27,31,40-41H,5-10,22-26H2,1-4H3.

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

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 643.82 g/mol, XLogP of 7.62, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 67846627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).