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

C35H42N2O5 — CID 88502627

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

4-[3-[(E)-2-[6-[4-(4-cyclopropyloxyphenyl)butoxy]-3-methyl-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 88502627) has the molecular formula C35H42N2O5 and a molecular weight of 570.73 g/mol. Its IUPAC name is 4-[3-[(E)-2-[6-[4-(4-cyclopropyloxyphenyl)butoxy]-3-methyl-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(E)-2-[6-[4-(4-cyclopropyloxyphenyl)butoxy]-3-methyl-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
• PubChem CID: 88502627
• Molecular Formula: C35H42N2O5
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.31
• IUPAC Name: 4-[3-[(E)-2-[6-[4-(4-cyclopropyloxyphenyl)butoxy]-3-methyl-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
• SMILES: CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(OCCCCc3ccc(OC4CC4)cc3)ccc2C)c1)C(=O)O
• InChI: InChI=1S/C35H42N2O5/c1-4-35(5-2,34(39)40)24-32(38)36-28-11-8-10-27(23-28)15-20-31-25(3)12-21-33(37-31)41-22-7-6-9-26-13-16-29(17-14-26)42-30-18-19-30/h8,10-17,20-21,23,30H,4-7,9,18-19,22,24H2,1-3H3,(H,36,38)(H,39,40)/b20-15+
• InChIKey: UFANCROLQNGXAI-HMMYKYKNSA-N
• XLogP: 7.72
• 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	570.73
LogP ≤ 5	7.72
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 4-[3-[(E)-2-[6-[4-(4-cyclopropyloxyphenyl)butoxy]-3-methyl-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid?

The IUPAC name of 4-[3-[(E)-2-[6-[4-(4-cyclopropyloxyphenyl)butoxy]-3-methyl-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid (CID 88502627) is 4-[3-[(E)-2-[6-[4-(4-cyclopropyloxyphenyl)butoxy]-3-methyl-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid.

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

The canonical SMILES for 4-[3-[(E)-2-[6-[4-(4-cyclopropyloxyphenyl)butoxy]-3-methyl-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(OCCCCc3ccc(OC4CC4)cc3)ccc2C)c1)C(=O)O.

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

The InChIKey is UFANCROLQNGXAI-HMMYKYKNSA-N. The full InChI is InChI=1S/C35H42N2O5/c1-4-35(5-2,34(39)40)24-32(38)36-28-11-8-10-27(23-28)15-20-31-25(3)12-21-33(37-31)41-22-7-6-9-26-13-16-29(17-14-26)42-30-18-19-30/h8,10-17,20-21,23,30H,4-7,9,18-19,22,24H2,1-3H3,(H,36,38)(H,39,40)/b20-15+.

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

4-[3-[(E)-2-[6-[4-(4-cyclopropyloxyphenyl)butoxy]-3-methyl-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 570.73 g/mol, XLogP of 7.72, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(E)-2-[6-[4-(4-cyclopropyloxyphenyl)butoxy]-3-methyl-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 88502627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).