2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid

C34H44N2O4 — CID 67877711

IUPAC2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid
SMILESCCC(CC)(CCNc1cccc(C=Cc2cccc(OCCCCCc3cc(C)c(O)c(C)c3)n2)c1)C(=O)O
InChIInChI=1S/C34H44N2O4/c1-5-34(6-2,33(38)39)19-20-35-30-15-10-13-27(24-30)17-18-29-14-11-16-31(36-29)40-21-9-7-8-12-28-22-25(3)32(37)26(4)23-28/h10-11,13-18,22-24,35,37H,5-9,12,19-21H2,1-4H3,(H,38,39)
InChIKeyKEEZUEHGWZIFMH-UHFFFAOYSA-N
MW544.74 g/mol
LogP8.06
Rot. Bonds16

About 2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid

2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid (PubChem CID 67877711) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid
PubChem CID67877711
Molecular FormulaC34H44N2O4
Molecular Weight544.74 g/mol
Exact Mass544.33
IUPAC Name2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid
SMILESCCC(CC)(CCNc1cccc(C=Cc2cccc(OCCCCCc3cc(C)c(O)c(C)c3)n2)c1)C(=O)O
InChIInChI=1S/C34H44N2O4/c1-5-34(6-2,33(38)39)19-20-35-30-15-10-13-27(24-30)17-18-29-14-11-16-31(36-29)40-21-9-7-8-12-28-22-25(3)32(37)26(4)23-28/h10-11,13-18,22-24,35,37H,5-9,12,19-21H2,1-4H3,(H,38,39)
InChIKeyKEEZUEHGWZIFMH-UHFFFAOYSA-N
XLogP8.06
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 58.06
H-Bond Donors ≤ 53
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-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid?
The IUPAC name of 2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid (CID 67877711) is 2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid?
The canonical SMILES for 2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid is CCC(CC)(CCNc1cccc(C=Cc2cccc(OCCCCCc3cc(C)c(O)c(C)c3)n2)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid?
The InChIKey is KEEZUEHGWZIFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O4/c1-5-34(6-2,33(38)39)19-20-35-30-15-10-13-27(24-30)17-18-29-14-11-16-31(36-29)40-21-9-7-8-12-28-22-25(3)32(37)26(4)23-28/h10-11,13-18,22-24,35,37H,5-9,12,19-21H2,1-4H3,(H,38,39).
What are the key properties of 2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid?
2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid has a molecular weight of 544.74 g/mol, XLogP of 8.06, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[3-[2-[6-[5-(4-hydroxy-3,5-dimethylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid is sourced from PubChem (CID 67877711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).