2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid

C35H44N2O5 — CID 88502593

About 2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid

2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid (PubChem CID 88502593) has the molecular formula C35H44N2O5 and a molecular weight of 572.75 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
• PubChem CID: 88502593
• Molecular Formula: C35H44N2O5
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.33
• IUPAC Name: 2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
• SMILES: CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(OCCCCc3ccc(OC(C)C)cc3)ccc2C)c1)C(=O)O
• InChI: InChI=1S/C35H44N2O5/c1-6-35(7-2,34(39)40)24-32(38)36-29-13-10-12-28(23-29)17-20-31-26(5)14-21-33(37-31)41-22-9-8-11-27-15-18-30(19-16-27)42-25(3)4/h10,12-21,23,25H,6-9,11,22,24H2,1-5H3,(H,36,38)(H,39,40)/b20-17+
• InChIKey: CDYKSTCYXFUZEC-LVZFUZTISA-N
• XLogP: 7.97
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?

The IUPAC name of 2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid (CID 88502593) is 2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for 2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(OCCCCc3ccc(OC(C)C)cc3)ccc2C)c1)C(=O)O.

What is the InChIKey of 2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?

The InChIKey is CDYKSTCYXFUZEC-LVZFUZTISA-N. The full InChI is InChI=1S/C35H44N2O5/c1-6-35(7-2,34(39)40)24-32(38)36-29-13-10-12-28(23-29)17-20-31-26(5)14-21-33(37-31)41-22-9-8-11-27-15-18-30(19-16-27)42-25(3)4/h10,12-21,23,25H,6-9,11,22,24H2,1-5H3,(H,36,38)(H,39,40)/b20-17+.

What are the key properties of 2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?

2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid has a molecular weight of 572.75 g/mol, XLogP of 7.97, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 88502593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).