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

C31H45FN2O4 — CID 46083984

IUPAC5-[(4-fluorophenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one
SMILESCCCCCCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C31H45FN2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-31(36)34-20-18-33(19-21-34)23-28-22-29(35)30(25-37-28)38-24-26-14-16-27(32)17-15-26/h14-17,22,25H,2-13,18-21,23-24H2,1H3
InChIKeyXMVXENMQPDQRKV-UHFFFAOYSA-N
MW528.71 g/mol
LogP6.70
Rot. Bonds17

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

5-[(4-fluorophenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one (PubChem CID 46083984) has the molecular formula C31H45FN2O4 and a molecular weight of 528.71 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one
PubChem CID46083984
Molecular FormulaC31H45FN2O4
Molecular Weight528.71 g/mol
Exact Mass528.34
IUPAC Name5-[(4-fluorophenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one
SMILESCCCCCCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C31H45FN2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-31(36)34-20-18-33(19-21-34)23-28-22-29(35)30(25-37-28)38-24-26-14-16-27(32)17-15-26/h14-17,22,25H,2-13,18-21,23-24H2,1H3
InChIKeyXMVXENMQPDQRKV-UHFFFAOYSA-N
XLogP6.70
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 56.70
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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Related Compounds

Ethyl 1-[2-(3-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 2338121
ethyl 4-(5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carbonyl)piperazine-1-carboxylate
CID 42227175
N-(2-(cyclohex-1-en-1-yl)ethyl)-5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carboxamide
CID 42227189
5-[(2-fluorobenzyl)oxy]-2-(pyrrolidin-1-ylcarbonyl)-4H-pyran-4-one
CID 49656174
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluorobenzoate
CID 4583904
5-((4-fluorobenzyl)oxy)-2-(pyrrolidine-1-carbonyl)-4H-pyran-4-one
CID 42227166
5-((4-fluorobenzyl)oxy)-2-(4-methylpiperidine-1-carbonyl)-4H-pyran-4-one
CID 42227168
2-(4-acetylpiperazine-1-carbonyl)-5-((4-fluorobenzyl)oxy)-4H-pyran-4-one
CID 42227276
ethyl 4-(5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carboxamido)piperidine-1-carboxylate
CID 42227292
1-(5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carbonyl)piperidine-4-carboxamide
CID 42227297
5-((2-fluorobenzyl)oxy)-2-methyl-1-(2-morpholino-2-oxoethyl)pyridin-4(1H)-one
CID 42476122
5-[(3,5-Dimethylphenyl)methoxy]-2-{[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46083925

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one (CID 46083984) is 5-[(4-fluorophenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one is CCCCCCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1.
What is the InChIKey of 5-[(4-fluorophenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one?
The InChIKey is XMVXENMQPDQRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FN2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-31(36)34-20-18-33(19-21-34)23-28-22-29(35)30(25-37-28)38-24-26-14-16-27(32)17-15-26/h14-17,22,25H,2-13,18-21,23-24H2,1H3.
What are the key properties of 5-[(4-fluorophenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one?
5-[(4-fluorophenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one has a molecular weight of 528.71 g/mol, XLogP of 6.70, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methoxy]-2-[(4-tetradecanoylpiperazin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 46083984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).