3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid

C20H14Cl4N4O4 — CID 139922702

About 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid

3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid (PubChem CID 139922702) has the molecular formula C20H14Cl4N4O4 and a molecular weight of 516.17 g/mol. Its IUPAC name is 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid
• PubChem CID: 139922702
• Molecular Formula: C20H14Cl4N4O4
• Molecular Weight: 516.17 g/mol
• Exact Mass: 513.98
• IUPAC Name: 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid
• SMILES: O=C(Nc1ccc(CC(ONc2c(Cl)cncc2Cl)C(=O)O)cc1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C20H14Cl4N4O4/c21-12-6-25-7-13(22)17(12)19(29)27-11-3-1-10(2-4-11)5-16(20(30)31)32-28-18-14(23)8-26-9-15(18)24/h1-4,6-9,16H,5H2,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: ZXNASCBJJFSDQV-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.17
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid?

The IUPAC name of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid (CID 139922702) is 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid.

What is the SMILES notation for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid?

The canonical SMILES for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid is O=C(Nc1ccc(CC(ONc2c(Cl)cncc2Cl)C(=O)O)cc1)c1c(Cl)cncc1Cl.

What is the InChIKey of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid?

The InChIKey is ZXNASCBJJFSDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl4N4O4/c21-12-6-25-7-13(22)17(12)19(29)27-11-3-1-10(2-4-11)5-16(20(30)31)32-28-18-14(23)8-26-9-15(18)24/h1-4,6-9,16H,5H2,(H,26,28)(H,27,29)(H,30,31).

What are the key properties of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid?

3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid has a molecular weight of 516.17 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3,5-dichloro-4-pyridinyl)amino]oxypropanoic acid is sourced from PubChem (CID 139922702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).