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

C32H39FN2O3 — CID 67877797

IUPAC2,2-diethyl-4-[3-[2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid
SMILESCCC(CC)(CCNc1cccc(C=Cc2cccc(COCCCCc3ccc(F)cc3)n2)c1)C(=O)O
InChIInChI=1S/C32H39FN2O3/c1-3-32(4-2,31(36)37)20-21-34-29-12-7-10-26(23-29)16-19-28-11-8-13-30(35-28)24-38-22-6-5-9-25-14-17-27(33)18-15-25/h7-8,10-19,23,34H,3-6,9,20-22,24H2,1-2H3,(H,36,37)
InChIKeyIEEAXCTZORBZNP-UHFFFAOYSA-N
MW518.67 g/mol
LogP7.62
Rot. Bonds16

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

2,2-diethyl-4-[3-[2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid (PubChem CID 67877797) has the molecular formula C32H39FN2O3 and a molecular weight of 518.67 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[3-[2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid
PubChem CID67877797
Molecular FormulaC32H39FN2O3
Molecular Weight518.67 g/mol
Exact Mass518.29
IUPAC Name2,2-diethyl-4-[3-[2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid
SMILESCCC(CC)(CCNc1cccc(C=Cc2cccc(COCCCCc3ccc(F)cc3)n2)c1)C(=O)O
InChIInChI=1S/C32H39FN2O3/c1-3-32(4-2,31(36)37)20-21-34-29-12-7-10-26(23-29)16-19-28-11-8-13-30(35-28)24-38-22-6-5-9-25-14-17-27(33)18-15-25/h7-8,10-19,23,34H,3-6,9,20-22,24H2,1-2H3,(H,36,37)
InChIKeyIEEAXCTZORBZNP-UHFFFAOYSA-N
XLogP7.62
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 57.62
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-[2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid?
The IUPAC name of 2,2-diethyl-4-[3-[2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid (CID 67877797) is 2,2-diethyl-4-[3-[2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[3-[2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid?
The canonical SMILES for 2,2-diethyl-4-[3-[2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid is CCC(CC)(CCNc1cccc(C=Cc2cccc(COCCCCc3ccc(F)cc3)n2)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[3-[2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid?
The InChIKey is IEEAXCTZORBZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O3/c1-3-32(4-2,31(36)37)20-21-34-29-12-7-10-26(23-29)16-19-28-11-8-13-30(35-28)24-38-22-6-5-9-25-14-17-27(33)18-15-25/h7-8,10-19,23,34H,3-6,9,20-22,24H2,1-2H3,(H,36,37).
What are the key properties of 2,2-diethyl-4-[3-[2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid?
2,2-diethyl-4-[3-[2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid has a molecular weight of 518.67 g/mol, XLogP of 7.62, 16 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-[2-[6-[4-(4-fluorophenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid is sourced from PubChem (CID 67877797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).