5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one

C35H54N2O4 — CID 46103398

IUPAC5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one
SMILESCCCCCCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C(C)(C)C)cc3)co2)CC1
InChIInChI=1S/C35H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-34(39)37-23-21-36(22-24-37)26-31-25-32(38)33(28-40-31)41-27-29-17-19-30(20-18-29)35(2,3)4/h17-20,25,28H,5-16,21-24,26-27H2,1-4H3
InChIKeyYUIMPDCFQZICNK-UHFFFAOYSA-N
MW566.83 g/mol
LogP7.86
Rot. Bonds17

About 5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one

5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one (PubChem CID 46103398) has the molecular formula C35H54N2O4 and a molecular weight of 566.83 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one
PubChem CID46103398
Molecular FormulaC35H54N2O4
Molecular Weight566.83 g/mol
Exact Mass566.41
IUPAC Name5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one
SMILESCCCCCCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C(C)(C)C)cc3)co2)CC1
InChIInChI=1S/C35H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-34(39)37-23-21-36(22-24-37)26-31-25-32(38)33(28-40-31)41-27-29-17-19-30(20-18-29)35(2,3)4/h17-20,25,28H,5-16,21-24,26-27H2,1-4H3
InChIKeyYUIMPDCFQZICNK-UHFFFAOYSA-N
XLogP7.86
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 57.86
H-Bond Donors ≤ 50
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 5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one?
The IUPAC name of 5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one (CID 46103398) is 5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one is CCCCCCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C(C)(C)C)cc3)co2)CC1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one?
The InChIKey is YUIMPDCFQZICNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-34(39)37-23-21-36(22-24-37)26-31-25-32(38)33(28-40-31)41-27-29-17-19-30(20-18-29)35(2,3)4/h17-20,25,28H,5-16,21-24,26-27H2,1-4H3.
What are the key properties of 5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one?
5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one has a molecular weight of 566.83 g/mol, XLogP of 7.86, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 46103398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).