ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C28H32N2O9 — CID 91973592

About ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 91973592) has the molecular formula C28H32N2O9 and a molecular weight of 540.57 g/mol. Its IUPAC name is ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 91973592
• Molecular Formula: C28H32N2O9
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.21
• IUPAC Name: ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c[nH]c(=O)c(C(CC(=O)NCc2ccc(OC)c(OCC)c2)c2ccc(OC)c(O)c2)c1O
• InChI: InChI=1S/C28H32N2O9/c1-5-38-23-11-16(7-9-22(23)37-4)14-29-24(32)13-18(17-8-10-21(36-3)20(31)12-17)25-26(33)19(15-30-27(25)34)28(35)39-6-2/h7-12,15,18,31H,5-6,13-14H2,1-4H3,(H,29,32)(H2,30,33,34)
• InChIKey: AHGYTIJLXIIXCD-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 156.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 91973592) is ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c[nH]c(=O)c(C(CC(=O)NCc2ccc(OC)c(OCC)c2)c2ccc(OC)c(O)c2)c1O.

What is the InChIKey of ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The InChIKey is AHGYTIJLXIIXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O9/c1-5-38-23-11-16(7-9-22(23)37-4)14-29-24(32)13-18(17-8-10-21(36-3)20(31)12-17)25-26(33)19(15-30-27(25)34)28(35)39-6-2/h7-12,15,18,31H,5-6,13-14H2,1-4H3,(H,29,32)(H2,30,33,34).

What are the key properties of ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 540.57 g/mol, XLogP of 3.22, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-(3-hydroxy-4-methoxyphenyl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 91973592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).