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

C38H57F2NO9 — CID 135134006

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

2-[4-(3,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide (PubChem CID 135134006) has the molecular formula C38H57F2NO9 and a molecular weight of 709.87 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(3,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide
• PubChem CID: 135134006
• Molecular Formula: C38H57F2NO9
• Molecular Weight: 709.87 g/mol
• Exact Mass: 709.40
• IUPAC Name: 2-[4-(3,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)CC(O)[C@@H]1O)NC(=O)Cc1ccc(Oc2ccc(F)c(F)c2)cc1
• InChI: InChI=1S/C38H57F2NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-33(43)36(46)32(25-48-38-37(47)34(44)23-29(24-42)50-38)41-35(45)21-26-15-17-27(18-16-26)49-28-19-20-30(39)31(40)22-28/h15-20,22,29,32-34,36-38,42-44,46-47H,2-14,21,23-25H2,1H3,(H,41,45)/t29?,32-,33+,34?,36-,37-,38-/m0/s1
• InChIKey: XFVQHUJRXMXVNB-HPUXIBBLSA-N
• XLogP: 5.44
• TPSA: 157.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.87
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide (CID 135134006) is 2-[4-(3,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide.

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

The canonical SMILES for 2-[4-(3,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)CC(O)[C@@H]1O)NC(=O)Cc1ccc(Oc2ccc(F)c(F)c2)cc1.

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

The InChIKey is XFVQHUJRXMXVNB-HPUXIBBLSA-N. The full InChI is InChI=1S/C38H57F2NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-33(43)36(46)32(25-48-38-37(47)34(44)23-29(24-42)50-38)41-35(45)21-26-15-17-27(18-16-26)49-28-19-20-30(39)31(40)22-28/h15-20,22,29,32-34,36-38,42-44,46-47H,2-14,21,23-25H2,1H3,(H,41,45)/t29?,32-,33+,34?,36-,37-,38-/m0/s1.

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

2-[4-(3,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide has a molecular weight of 709.87 g/mol, XLogP of 5.44, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-difluorophenoxy)phenyl]-N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide is sourced from PubChem (CID 135134006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).