2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid

C26H12Cl8N2O6 — CID 170230454

About 2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid

2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 170230454) has the molecular formula C26H12Cl8N2O6 and a molecular weight of 732.01 g/mol. Its IUPAC name is 2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid
• PubChem CID: 170230454
• Molecular Formula: C26H12Cl8N2O6
• Molecular Weight: 732.01 g/mol
• Exact Mass: 727.82
• IUPAC Name: 2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid
• SMILES: O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc2ccc(CC(O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)nc12
• InChI: InChI=1S/C26H12Cl8N2O6/c27-15-11(13(25(39)40)17(29)21(33)19(15)31)10(37)6-8-5-4-7-2-1-3-9(23(7)35-8)36-24(38)12-14(26(41)42)18(30)22(34)20(32)16(12)28/h1-5,10,37H,6H2,(H,36,38)(H,39,40)(H,41,42)
• InChIKey: QTXJNEBSZPGMOD-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 136.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.01
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid?

The IUPAC name of 2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid (CID 170230454) is 2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid.

What is the SMILES notation for 2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid?

The canonical SMILES for 2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc2ccc(CC(O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)nc12.

What is the InChIKey of 2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid?

The InChIKey is QTXJNEBSZPGMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12Cl8N2O6/c27-15-11(13(25(39)40)17(29)21(33)19(15)31)10(37)6-8-5-4-7-2-1-3-9(23(7)35-8)36-24(38)12-14(26(41)42)18(30)22(34)20(32)16(12)28/h1-5,10,37H,6H2,(H,36,38)(H,39,40)(H,41,42).

What are the key properties of 2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid?

2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 732.01 g/mol, XLogP of 9.39, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 170230454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).