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

C37H48N2O5 — CID 54534195

IUPAC2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(C=Cc2cccc(COCCCCc3ccc(OCCC(C)C)cc3)n2)c1)C(=O)O
InChIInChI=1S/C37H48N2O5/c1-5-37(6-2,36(41)42)26-35(40)39-32-14-9-12-30(25-32)16-19-31-13-10-15-33(38-31)27-43-23-8-7-11-29-17-20-34(21-18-29)44-24-22-28(3)4/h9-10,12-21,25,28H,5-8,11,22-24,26-27H2,1-4H3,(H,39,40)(H,41,42)
InChIKeyYYQGBRZBAIYWGB-UHFFFAOYSA-N
MW600.80 g/mol
LogP8.44
Rot. Bonds19

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

2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid (PubChem CID 54534195) has the molecular formula C37H48N2O5 and a molecular weight of 600.80 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
PubChem CID54534195
Molecular FormulaC37H48N2O5
Molecular Weight600.80 g/mol
Exact Mass600.36
IUPAC Name2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(C=Cc2cccc(COCCCCc3ccc(OCCC(C)C)cc3)n2)c1)C(=O)O
InChIInChI=1S/C37H48N2O5/c1-5-37(6-2,36(41)42)26-35(40)39-32-14-9-12-30(25-32)16-19-31-13-10-15-33(38-31)27-43-23-8-7-11-29-17-20-34(21-18-29)44-24-22-28(3)4/h9-10,12-21,25,28H,5-8,11,22-24,26-27H2,1-4H3,(H,39,40)(H,41,42)
InChIKeyYYQGBRZBAIYWGB-UHFFFAOYSA-N
XLogP8.44
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid (CID 54534195) is 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(C=Cc2cccc(COCCCCc3ccc(OCCC(C)C)cc3)n2)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?
The InChIKey is YYQGBRZBAIYWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O5/c1-5-37(6-2,36(41)42)26-35(40)39-32-14-9-12-30(25-32)16-19-31-13-10-15-33(38-31)27-43-23-8-7-11-29-17-20-34(21-18-29)44-24-22-28(3)4/h9-10,12-21,25,28H,5-8,11,22-24,26-27H2,1-4H3,(H,39,40)(H,41,42).
What are the key properties of 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid?
2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid has a molecular weight of 600.80 g/mol, XLogP of 8.44, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 54534195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).