1-[2-[3-[2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid

C36H44N2O4 — CID 54139850

About 1-[2-[3-[2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[2-[3-[2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 54139850) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is 1-[2-[3-[2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[3-[2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
• PubChem CID: 54139850
• Molecular Formula: C36H44N2O4
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.33
• IUPAC Name: 1-[2-[3-[2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
• SMILES: CC(C)(C)c1ccc(CCCCOCc2cccc(C=Cc3cccc(NC(=O)CC4(C(=O)O)CCCC4)c3)n2)cc1
• InChI: InChI=1S/C36H44N2O4/c1-35(2,3)29-18-15-27(16-19-29)10-4-7-23-42-26-32-14-9-12-30(37-32)20-17-28-11-8-13-31(24-28)38-33(39)25-36(34(40)41)21-5-6-22-36/h8-9,11-20,24H,4-7,10,21-23,25-26H2,1-3H3,(H,38,39)(H,40,41)
• InChIKey: OAIHTNVNTMGDTK-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 1-[2-[3-[2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 54139850) is 1-[2-[3-[2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[3-[2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid is CC(C)(C)c1ccc(CCCCOCc2cccc(C=Cc3cccc(NC(=O)CC4(C(=O)O)CCCC4)c3)n2)cc1.

What is the InChIKey of 1-[2-[3-[2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid?

The InChIKey is OAIHTNVNTMGDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-35(2,3)29-18-15-27(16-19-29)10-4-7-23-42-26-32-14-9-12-30(37-32)20-17-28-11-8-13-31(24-28)38-33(39)25-36(34(40)41)21-5-6-22-36/h8-9,11-20,24H,4-7,10,21-23,25-26H2,1-3H3,(H,38,39)(H,40,41).

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

1-[2-[3-[2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 568.76 g/mol, XLogP of 8.06, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 54139850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).