1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid

C35H42N2O5 — CID 19772196

About 1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 19772196) has the molecular formula C35H42N2O5 and a molecular weight of 570.73 g/mol. Its IUPAC name is 1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 19772196
• Molecular Formula: C35H42N2O5
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.31
• IUPAC Name: 1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid
• SMILES: CCOc1ccc(CCCCOCc2cccc(/C=C/c3cccc(NC(=O)CC4(C(=O)O)CCCCC4)c3)n2)cc1
• InChI: InChI=1S/C35H42N2O5/c1-2-42-32-19-16-27(17-20-32)10-4-7-23-41-26-31-14-9-12-29(36-31)18-15-28-11-8-13-30(24-28)37-33(38)25-35(34(39)40)21-5-3-6-22-35/h8-9,11-20,24H,2-7,10,21-23,25-26H2,1H3,(H,37,38)(H,39,40)/b18-15+
• InChIKey: KMOOOCNTTMKFMD-OBGWFSINSA-N
• XLogP: 7.55
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	7.55
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 1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 19772196) is 1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid is CCOc1ccc(CCCCOCc2cccc(/C=C/c3cccc(NC(=O)CC4(C(=O)O)CCCCC4)c3)n2)cc1.

What is the InChIKey of 1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The InChIKey is KMOOOCNTTMKFMD-OBGWFSINSA-N. The full InChI is InChI=1S/C35H42N2O5/c1-2-42-32-19-16-27(17-20-32)10-4-7-23-41-26-31-14-9-12-29(36-31)18-15-28-11-8-13-30(24-28)37-33(38)25-35(34(39)40)21-5-3-6-22-35/h8-9,11-20,24H,2-7,10,21-23,25-26H2,1H3,(H,37,38)(H,39,40)/b18-15+.

What are the key properties of 1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid?

1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 570.73 g/mol, XLogP of 7.55, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(E)-2-[6-[4-(4-ethoxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19772196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).