2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid

C32H37FN2O4 — CID 19772235

IUPAC2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(/C=C/c2cccc(COCCCCc3ccc(F)cc3)n2)c1)C(=O)O
InChIInChI=1S/C32H37FN2O4/c1-3-32(4-2,31(37)38)22-30(36)35-28-12-7-10-25(21-28)16-19-27-11-8-13-29(34-27)23-39-20-6-5-9-24-14-17-26(33)18-15-24/h7-8,10-19,21H,3-6,9,20,22-23H2,1-2H3,(H,35,36)(H,37,38)/b19-16+
InChIKeyQHCGYPDERXGFEA-KNTRCKAVSA-N
MW532.66 g/mol
LogP7.15
Rot. Bonds15

About 2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid

2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid (PubChem CID 19772235) has the molecular formula C32H37FN2O4 and a molecular weight of 532.66 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
PubChem CID19772235
Molecular FormulaC32H37FN2O4
Molecular Weight532.66 g/mol
Exact Mass532.27
IUPAC Name2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(/C=C/c2cccc(COCCCCc3ccc(F)cc3)n2)c1)C(=O)O
InChIInChI=1S/C32H37FN2O4/c1-3-32(4-2,31(37)38)22-30(36)35-28-12-7-10-25(21-28)16-19-27-11-8-13-29(34-27)23-39-20-6-5-9-24-14-17-26(33)18-15-24/h7-8,10-19,21H,3-6,9,20,22-23H2,1-2H3,(H,35,36)(H,37,38)/b19-16+
InChIKeyQHCGYPDERXGFEA-KNTRCKAVSA-N
XLogP7.15
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid (CID 19772235) is 2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(/C=C/c2cccc(COCCCCc3ccc(F)cc3)n2)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?
The InChIKey is QHCGYPDERXGFEA-KNTRCKAVSA-N. The full InChI is InChI=1S/C32H37FN2O4/c1-3-32(4-2,31(37)38)22-30(36)35-28-12-7-10-25(21-28)16-19-27-11-8-13-29(34-27)23-39-20-6-5-9-24-14-17-26(33)18-15-24/h7-8,10-19,21H,3-6,9,20,22-23H2,1-2H3,(H,35,36)(H,37,38)/b19-16+.
What are the key properties of 2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?
2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid has a molecular weight of 532.66 g/mol, XLogP of 7.15, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[3-[(E)-2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 19772235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).