2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid

C22H16Cl3N3O5 — CID 504983

About 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid (PubChem CID 504983) has the molecular formula C22H16Cl3N3O5 and a molecular weight of 508.75 g/mol. Its IUPAC name is 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
• PubChem CID: 504983
• Molecular Formula: C22H16Cl3N3O5
• Molecular Weight: 508.75 g/mol
• Exact Mass: 507.02
• IUPAC Name: 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
• SMILES: COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)O)c(Cl)c2)n1
• InChI: InChI=1S/C22H16Cl3N3O5/c1-33-19-6-7-26-21(27-19)18(29)10-20(30)28(11-12-2-5-15(23)17(25)8-12)13-3-4-14(22(31)32)16(24)9-13/h2-9H,10-11H2,1H3,(H,31,32)
• InChIKey: CRFSDPWZFRLONA-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 109.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.75
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?

The IUPAC name of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid (CID 504983) is 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid.

What is the SMILES notation for 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?

The canonical SMILES for 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid is COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)O)c(Cl)c2)n1.

What is the InChIKey of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?

The InChIKey is CRFSDPWZFRLONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N3O5/c1-33-19-6-7-26-21(27-19)18(29)10-20(30)28(11-12-2-5-15(23)17(25)8-12)13-3-4-14(22(31)32)16(24)9-13/h2-9H,10-11H2,1H3,(H,31,32).

What are the key properties of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid?

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid has a molecular weight of 508.75 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid is sourced from PubChem (CID 504983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).