[4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate

C39H46F2N2O4 — CID 59193318

About [4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate

[4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate (PubChem CID 59193318) has the molecular formula C39H46F2N2O4 and a molecular weight of 644.80 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate
• PubChem CID: 59193318
• Molecular Formula: C39H46F2N2O4
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.34
• IUPAC Name: [4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O
• InChI: InChI=1S/C39H46F2N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38(45)42-27-28-43-39(46)35-29-32(23-26-37(35)47-31(2)44)34-25-24-33(40)30-36(34)41/h4-5,7-8,10-11,13-14,16-17,19-20,23-26,29-30H,3,6,9,12,15,18,21-22,27-28H2,1-2H3,(H,42,45)(H,43,46)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
• InChIKey: LNPYQEHKULPEDO-JDPCYWKWSA-N
• XLogP: 8.88
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate?

The IUPAC name of [4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate (CID 59193318) is [4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate.

What is the SMILES notation for [4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate?

The canonical SMILES for [4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O.

What is the InChIKey of [4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate?

The InChIKey is LNPYQEHKULPEDO-JDPCYWKWSA-N. The full InChI is InChI=1S/C39H46F2N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38(45)42-27-28-43-39(46)35-29-32(23-26-37(35)47-31(2)44)34-25-24-33(40)30-36(34)41/h4-5,7-8,10-11,13-14,16-17,19-20,23-26,29-30H,3,6,9,12,15,18,21-22,27-28H2,1-2H3,(H,42,45)(H,43,46)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.

What are the key properties of [4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate?

[4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate has a molecular weight of 644.80 g/mol, XLogP of 8.88, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 59193318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).