[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate

C39H50O7 — CID 102143005

About [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate

[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate (PubChem CID 102143005) has the molecular formula C39H50O7 and a molecular weight of 630.82 g/mol. Its IUPAC name is [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate.

Molecular Properties

• Compound Name: [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
• PubChem CID: 102143005
• Molecular Formula: C39H50O7
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.36
• IUPAC Name: [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
• SMILES: CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCCCCC)cc3)cc2)cc1
• InChI: InChI=1S/C39H50O7/c1-4-6-8-10-11-12-13-15-28-43-35-24-20-32(21-25-35)31-16-18-33(19-17-31)39(42)46-36-26-22-34(23-27-36)38(41)45-30(3)37(40)44-29-14-9-7-5-2/h16-27,30H,4-15,28-29H2,1-3H3/t30-/m0/s1
• InChIKey: AVOIZTCDLLYJIJ-PMERELPUSA-N
• XLogP: 9.76
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.82
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate?

The IUPAC name of [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate (CID 102143005) is [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate.

What is the SMILES notation for [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate?

The canonical SMILES for [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)C(=O)OCCCCCC)cc3)cc2)cc1.

What is the InChIKey of [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate?

The InChIKey is AVOIZTCDLLYJIJ-PMERELPUSA-N. The full InChI is InChI=1S/C39H50O7/c1-4-6-8-10-11-12-13-15-28-43-35-24-20-32(21-25-35)31-16-18-33(19-17-31)39(42)46-36-26-22-34(23-27-36)38(41)45-30(3)37(40)44-29-14-9-7-5-2/h16-27,30H,4-15,28-29H2,1-3H3/t30-/m0/s1.

What are the key properties of [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate?

[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate has a molecular weight of 630.82 g/mol, XLogP of 9.76, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate is sourced from PubChem (CID 102143005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).