8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid

C28H36Cl2N2O7 — CID 67712800

About 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid

8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid (PubChem CID 67712800) has the molecular formula C28H36Cl2N2O7 and a molecular weight of 583.51 g/mol. Its IUPAC name is 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid.

Molecular Properties

• Compound Name: 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid
• PubChem CID: 67712800
• Molecular Formula: C28H36Cl2N2O7
• Molecular Weight: 583.51 g/mol
• Exact Mass: 582.19
• IUPAC Name: 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid
• SMILES: Nc1c(Cl)cc(C(O)CNCCCCCCC(CCc2ccccc2)C(=O)O)cc1Cl.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C24H32Cl2N2O3.C4H4O4/c25-20-14-19(15-21(26)23(20)27)22(29)16-28-13-7-2-1-6-10-18(24(30)31)12-11-17-8-4-3-5-9-17;5-3(6)1-2-4(7)8/h3-5,8-9,14-15,18,22,28-29H,1-2,6-7,10-13,16,27H2,(H,30,31);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: AFDPEGZMLKGIGL-BTJKTKAUSA-N
• XLogP: 5.19
• TPSA: 170.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.51
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid?

The IUPAC name of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid (CID 67712800) is 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid.

What is the SMILES notation for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid?

The canonical SMILES for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid is Nc1c(Cl)cc(C(O)CNCCCCCCC(CCc2ccccc2)C(=O)O)cc1Cl.O=C(O)/C=C\C(=O)O.

What is the InChIKey of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid?

The InChIKey is AFDPEGZMLKGIGL-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H32Cl2N2O3.C4H4O4/c25-20-14-19(15-21(26)23(20)27)22(29)16-28-13-7-2-1-6-10-18(24(30)31)12-11-17-8-4-3-5-9-17;5-3(6)1-2-4(7)8/h3-5,8-9,14-15,18,22,28-29H,1-2,6-7,10-13,16,27H2,(H,30,31);1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid?

8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid has a molecular weight of 583.51 g/mol, XLogP of 5.19, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid is sourced from PubChem (CID 67712800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).