8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C39H53NO7 — CID 16720424

About 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 16720424) has the molecular formula C39H53NO7 and a molecular weight of 647.85 g/mol. Its IUPAC name is 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

• Compound Name: 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
• PubChem CID: 16720424
• Molecular Formula: C39H53NO7
• Molecular Weight: 647.85 g/mol
• Exact Mass: 647.38
• IUPAC Name: 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C39H53NO7/c1-38(2,3)46-34-20-18-30(19-21-34)28-35(40-37(42)47-39(4,5)6)36(41)44-27-15-10-8-7-9-14-26-43-32-22-24-33(25-23-32)45-29-31-16-12-11-13-17-31/h11-13,16-25,35H,7-10,14-15,26-29H2,1-6H3,(H,40,42)/t35-/m0/s1
• InChIKey: ITDCVWFGBOTNDX-DHUJRADRSA-N
• XLogP: 8.84
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.85
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The IUPAC name of 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 16720424) is 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

What is the SMILES notation for 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The canonical SMILES for 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The InChIKey is ITDCVWFGBOTNDX-DHUJRADRSA-N. The full InChI is InChI=1S/C39H53NO7/c1-38(2,3)46-34-20-18-30(19-21-34)28-35(40-37(42)47-39(4,5)6)36(41)44-27-15-10-8-7-9-14-26-43-32-22-24-33(25-23-32)45-29-31-16-12-11-13-17-31/h11-13,16-25,35H,7-10,14-15,26-29H2,1-6H3,(H,40,42)/t35-/m0/s1.

What are the key properties of 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 647.85 g/mol, XLogP of 8.84, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 16720424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).