2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide

C38H57F2NO10 — CID 121277619

About 2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide

2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide (PubChem CID 121277619) has the molecular formula C38H57F2NO10 and a molecular weight of 725.87 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide
• PubChem CID: 121277619
• Molecular Formula: C38H57F2NO10
• Molecular Weight: 725.87 g/mol
• Exact Mass: 725.40
• IUPAC Name: 2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)Cc1ccc(Oc2ccc(F)cc2F)cc1
• InChI: InChI=1S/C38H57F2NO10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-30(43)34(45)29(24-49-38-37(48)36(47)35(46)32(23-42)51-38)41-33(44)21-25-15-18-27(19-16-25)50-31-20-17-26(39)22-28(31)40/h15-20,22,29-30,32,34-38,42-43,45-48H,2-14,21,23-24H2,1H3,(H,41,44)/t29-,30+,32?,34-,35-,36-,37?,38-/m0/s1
• InChIKey: ICJUIIUMQCMXOP-TTZYMITOSA-N
• XLogP: 4.41
• TPSA: 178.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.87
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide?

The IUPAC name of 2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide (CID 121277619) is 2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide.

What is the SMILES notation for 2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide?

The canonical SMILES for 2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)Cc1ccc(Oc2ccc(F)cc2F)cc1.

What is the InChIKey of 2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide?

The InChIKey is ICJUIIUMQCMXOP-TTZYMITOSA-N. The full InChI is InChI=1S/C38H57F2NO10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-30(43)34(45)29(24-49-38-37(48)36(47)35(46)32(23-42)51-38)41-33(44)21-25-15-18-27(19-16-25)50-31-20-17-26(39)22-28(31)40/h15-20,22,29-30,32,34-38,42-43,45-48H,2-14,21,23-24H2,1H3,(H,41,44)/t29-,30+,32?,34-,35-,36-,37?,38-/m0/s1.

What are the key properties of 2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide?

2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide has a molecular weight of 725.87 g/mol, XLogP of 4.41, 24 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide is sourced from PubChem (CID 121277619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).