2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C23H15Cl4NO5S — CID 18894783

About 2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18894783) has the molecular formula C23H15Cl4NO5S and a molecular weight of 559.25 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18894783
• Molecular Formula: C23H15Cl4NO5S
• Molecular Weight: 559.25 g/mol
• Exact Mass: 556.94
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: COc1cccc(C(=O)CSc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)c1
• InChI: InChI=1S/C23H15Cl4NO5S/c1-33-13-6-2-4-11(8-13)15(29)10-34-14-7-3-5-12(9-14)28-22(30)16-17(23(31)32)19(25)21(27)20(26)18(16)24/h2-9H,10H2,1H3,(H,28,30)(H,31,32)
• InChIKey: IHPDOGORDDYZOC-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.25
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
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 2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18894783) is 2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is COc1cccc(C(=O)CSc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)c1.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is IHPDOGORDDYZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl4NO5S/c1-33-13-6-2-4-11(8-13)15(29)10-34-14-7-3-5-12(9-14)28-22(30)16-17(23(31)32)19(25)21(27)20(26)18(16)24/h2-9H,10H2,1H3,(H,28,30)(H,31,32).

What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 559.25 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18894783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).