4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid

C37H47NO4 — CID 67877820

IUPAC4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCCCc1ccc(CCCCOCc2cccc(/C=C/c3cccc(NC(=O)CC(CC)(CC)C(=O)O)c3)c2)cc1
InChIInChI=1S/C37H47NO4/c1-4-7-12-29-18-20-30(21-19-29)13-8-9-24-42-28-33-16-10-14-31(25-33)22-23-32-15-11-17-34(26-32)38-35(39)27-37(5-2,6-3)36(40)41/h10-11,14-23,25-26H,4-9,12-13,24,27-28H2,1-3H3,(H,38,39)(H,40,41)/b23-22+
InChIKeyKQPZSRHEZSSVPS-GHVJWSGMSA-N
MW569.79 g/mol
LogP8.96
Rot. Bonds18

About 4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid

4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 67877820) has the molecular formula C37H47NO4 and a molecular weight of 569.79 g/mol. Its IUPAC name is 4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID67877820
Molecular FormulaC37H47NO4
Molecular Weight569.79 g/mol
Exact Mass569.35
IUPAC Name4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCCCc1ccc(CCCCOCc2cccc(/C=C/c3cccc(NC(=O)CC(CC)(CC)C(=O)O)c3)c2)cc1
InChIInChI=1S/C37H47NO4/c1-4-7-12-29-18-20-30(21-19-29)13-8-9-24-42-28-33-16-10-14-31(25-33)22-23-32-15-11-17-34(26-32)38-35(39)27-37(5-2,6-3)36(40)41/h10-11,14-23,25-26H,4-9,12-13,24,27-28H2,1-3H3,(H,38,39)(H,40,41)/b23-22+
InChIKeyKQPZSRHEZSSVPS-GHVJWSGMSA-N
XLogP8.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(E)-2-[6-[4-(4-tert-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
CID 19772300
2,2-diethyl-4-oxo-4-[3-[(E)-2-[6-[4-(4-propanoyloxyphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid
CID 139601353
2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
CID 54534195
4-[3-[2-[6-[4-(4-butylphenyl)butoxymethyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethylbutanoic acid
CID 67877784
2,2-diethyl-4-[3-[(E)-2-[3-methyl-6-[4-(4-propan-2-yloxyphenyl)butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
CID 88502593
2,2-diethyl-4-[3-[(E)-2-[6-[4-[4-(3-imidazol-1-ylpropoxy)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
CID 19772238
2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid
CID 67877824
4-[3-[(E)-2-[6-[4-(4-cyclopropyloxyphenyl)butoxy]-3-methyl-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
CID 88502627
2,2-diethyl-4-[3-[2-[6-[4-[4-(3-methylbutoxy)phenyl]butoxy]-2-pyridinyl]ethenyl]anilino]-4-oxobutanoic acid
CID 54486971
4-[3-[(E)-2-[6-[6-(3,4-dihydroxyphenyl)hexyl]-2-pyridinyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
CID 67877778
2,2-diethyl-4-[3-[2-[6-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid
CID 67877810
2,2-diethyl-4-[3-[2-[6-[4-[4-(2-methylpropyl)phenyl]butoxymethyl]-2-pyridinyl]ethenyl]anilino]butanoic acid
CID 67877868

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid (CID 67877820) is 4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid is CCCCc1ccc(CCCCOCc2cccc(/C=C/c3cccc(NC(=O)CC(CC)(CC)C(=O)O)c3)c2)cc1.
What is the InChIKey of 4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is KQPZSRHEZSSVPS-GHVJWSGMSA-N. The full InChI is InChI=1S/C37H47NO4/c1-4-7-12-29-18-20-30(21-19-29)13-8-9-24-42-28-33-16-10-14-31(25-33)22-23-32-15-11-17-34(26-32)38-35(39)27-37(5-2,6-3)36(40)41/h10-11,14-23,25-26H,4-9,12-13,24,27-28H2,1-3H3,(H,38,39)(H,40,41)/b23-22+.
What are the key properties of 4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 569.79 g/mol, XLogP of 8.96, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-[3-[4-(4-butylphenyl)butoxymethyl]phenyl]ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 67877820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).