3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid

C23H23ClN2O7 — CID 91018728

About 3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid

3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid (PubChem CID 91018728) has the molecular formula C23H23ClN2O7 and a molecular weight of 474.90 g/mol. Its IUPAC name is 3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid
• PubChem CID: 91018728
• Molecular Formula: C23H23ClN2O7
• Molecular Weight: 474.90 g/mol
• Exact Mass: 474.12
• IUPAC Name: 3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2cccc(NCCNCC(O)c3c(O)c(O)c(O)c(Cl)c3O)c2)c1
• InChI: InChI=1S/C23H23ClN2O7/c24-18-19(28)17(20(29)22(31)21(18)30)16(27)11-25-7-8-26-15-6-2-4-13(10-15)12-3-1-5-14(9-12)23(32)33/h1-6,9-10,16,25-31H,7-8,11H2,(H,32,33)
• InChIKey: ZPNKHRQCIGRAML-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 162.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.90
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid?

The IUPAC name of 3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid (CID 91018728) is 3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid.

What is the SMILES notation for 3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid?

The canonical SMILES for 3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(NCCNCC(O)c3c(O)c(O)c(O)c(Cl)c3O)c2)c1.

What is the InChIKey of 3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid?

The InChIKey is ZPNKHRQCIGRAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O7/c24-18-19(28)17(20(29)22(31)21(18)30)16(27)11-25-7-8-26-15-6-2-4-13(10-15)12-3-1-5-14(9-12)23(32)33/h1-6,9-10,16,25-31H,7-8,11H2,(H,32,33).

What are the key properties of 3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid?

3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid has a molecular weight of 474.90 g/mol, XLogP of 3.26, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid is sourced from PubChem (CID 91018728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).