4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate

C33H40N2O4 — CID 145200913

About 4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate

4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate (PubChem CID 145200913) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate.

Molecular Properties

• Compound Name: 4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
• PubChem CID: 145200913
• Molecular Formula: C33H40N2O4
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.30
• IUPAC Name: 4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
• SMILES: C=C(CC(=C)c1ccccc1OC)O/C(=N\C)c1c(O)c(-c2c(CC)cccc2CC)c(CCCC)[nH]c1=O
• InChI: InChI=1S/C33H40N2O4/c1-8-11-18-26-29(28-23(9-2)15-14-16-24(28)10-3)31(36)30(32(37)35-26)33(34-6)39-22(5)20-21(4)25-17-12-13-19-27(25)38-7/h12-17,19H,4-5,8-11,18,20H2,1-3,6-7H3,(H2,35,36,37)/b34-33-
• InChIKey: UDWPVNCKRQYNCQ-YHZPTAEISA-N
• XLogP: 7.23
• TPSA: 83.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?

The IUPAC name of 4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate (CID 145200913) is 4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate.

What is the SMILES notation for 4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?

The canonical SMILES for 4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate is C=C(CC(=C)c1ccccc1OC)O/C(=N\C)c1c(O)c(-c2c(CC)cccc2CC)c(CCCC)[nH]c1=O.

What is the InChIKey of 4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?

The InChIKey is UDWPVNCKRQYNCQ-YHZPTAEISA-N. The full InChI is InChI=1S/C33H40N2O4/c1-8-11-18-26-29(28-23(9-2)15-14-16-24(28)10-3)31(36)30(32(37)35-26)33(34-6)39-22(5)20-21(4)25-17-12-13-19-27(25)38-7/h12-17,19H,4-5,8-11,18,20H2,1-3,6-7H3,(H2,35,36,37)/b34-33-.

What are the key properties of 4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?

4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate has a molecular weight of 528.69 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate is sourced from PubChem (CID 145200913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).