2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C20H18ClN3O6 — CID 73052863

About 2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 73052863) has the molecular formula C20H18ClN3O6 and a molecular weight of 431.83 g/mol. Its IUPAC name is 2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• PubChem CID: 73052863
• Molecular Formula: C20H18ClN3O6
• Molecular Weight: 431.83 g/mol
• Exact Mass: 431.09
• IUPAC Name: 2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(Cl)cc3)nc2)C1=O
• InChI: InChI=1S/C20H18ClN3O6/c21-13-2-4-14(5-3-13)30-16-6-1-12(9-22-16)11-24-8-7-15(25)18(20(24)29)19(28)23-10-17(26)27/h1-6,9,25H,7-8,10-11H2,(H,23,28)(H,26,27)
• InChIKey: HMMHKGLPKAQOOH-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.83
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 73052863) is 2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(Cl)cc3)nc2)C1=O.

What is the InChIKey of 2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The InChIKey is HMMHKGLPKAQOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O6/c21-13-2-4-14(5-3-13)30-16-6-1-12(9-22-16)11-24-8-7-15(25)18(20(24)29)19(28)23-10-17(26)27/h1-6,9,25H,7-8,10-11H2,(H,23,28)(H,26,27).

What are the key properties of 2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 431.83 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 73052863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).