3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid

C25H20Cl3NO6 — CID 70039341

About 3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid

3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid (PubChem CID 70039341) has the molecular formula C25H20Cl3NO6 and a molecular weight of 536.80 g/mol. Its IUPAC name is 3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid
• PubChem CID: 70039341
• Molecular Formula: C25H20Cl3NO6
• Molecular Weight: 536.80 g/mol
• Exact Mass: 535.04
• IUPAC Name: 3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid
• SMILES: O=C(O)Cc1ccc(Cl)c(NC(=O)C(Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)c1
• InChI: InChI=1S/C25H20Cl3NO6/c26-19-2-1-3-20(27)18(19)13-35-16-7-4-14(5-8-16)10-17(25(33)34)24(32)29-22-11-15(12-23(30)31)6-9-21(22)28/h1-9,11,17H,10,12-13H2,(H,29,32)(H,30,31)(H,33,34)
• InChIKey: CTLRFDQNQGPIMB-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.80
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid?

The IUPAC name of 3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid (CID 70039341) is 3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid.

What is the SMILES notation for 3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid?

The canonical SMILES for 3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid is O=C(O)Cc1ccc(Cl)c(NC(=O)C(Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)c1.

What is the InChIKey of 3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid?

The InChIKey is CTLRFDQNQGPIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3NO6/c26-19-2-1-3-20(27)18(19)13-35-16-7-4-14(5-8-16)10-17(25(33)34)24(32)29-22-11-15(12-23(30)31)6-9-21(22)28/h1-9,11,17H,10,12-13H2,(H,29,32)(H,30,31)(H,33,34).

What are the key properties of 3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid?

3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid has a molecular weight of 536.80 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 70039341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).