2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid

C23H30Cl2N2O3 — CID 23352639

About 2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid

2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid (PubChem CID 23352639) has the molecular formula C23H30Cl2N2O3 and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid
• PubChem CID: 23352639
• Molecular Formula: C23H30Cl2N2O3
• Molecular Weight: 453.41 g/mol
• Exact Mass: 452.16
• IUPAC Name: 2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid
• SMILES: Nc1c(Cl)cc(C(O)CNCCCCCCCc2ccccc2CC(=O)O)cc1Cl
• InChI: InChI=1S/C23H30Cl2N2O3/c24-19-12-18(13-20(25)23(19)26)21(28)15-27-11-7-3-1-2-4-8-16-9-5-6-10-17(16)14-22(29)30/h5-6,9-10,12-13,21,27-28H,1-4,7-8,11,14-15,26H2,(H,29,30)
• InChIKey: NBAACJIUYAYJQH-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 95.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.41
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid?

The IUPAC name of 2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid (CID 23352639) is 2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid?

The canonical SMILES for 2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid is Nc1c(Cl)cc(C(O)CNCCCCCCCc2ccccc2CC(=O)O)cc1Cl.

What is the InChIKey of 2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid?

The InChIKey is NBAACJIUYAYJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N2O3/c24-19-12-18(13-20(25)23(19)26)21(28)15-27-11-7-3-1-2-4-8-16-9-5-6-10-17(16)14-22(29)30/h5-6,9-10,12-13,21,27-28H,1-4,7-8,11,14-15,26H2,(H,29,30).

What are the key properties of 2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid?

2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid has a molecular weight of 453.41 g/mol, XLogP of 5.02, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid is sourced from PubChem (CID 23352639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).