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

C23H29FN2O4 — CID 46083992

IUPAC2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
SMILESCCC(CC)C(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C23H29FN2O4/c1-3-18(4-2)23(28)26-11-9-25(10-12-26)14-20-13-21(27)22(16-29-20)30-15-17-5-7-19(24)8-6-17/h5-8,13,16,18H,3-4,9-12,14-15H2,1-2H3
InChIKeyUOEOYMMOHVPKSH-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.44
Rot. Bonds8

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

2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one (PubChem CID 46083992) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
PubChem CID46083992
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
SMILESCCC(CC)C(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C23H29FN2O4/c1-3-18(4-2)23(28)26-11-9-25(10-12-26)14-20-13-21(27)22(16-29-20)30-15-17-5-7-19(24)8-6-17/h5-8,13,16,18H,3-4,9-12,14-15H2,1-2H3
InChIKeyUOEOYMMOHVPKSH-UHFFFAOYSA-N
XLogP3.44
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one (CID 46083992) is 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one is CCC(CC)C(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1.
What is the InChIKey of 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one?
The InChIKey is UOEOYMMOHVPKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-3-18(4-2)23(28)26-11-9-25(10-12-26)14-20-13-21(27)22(16-29-20)30-15-17-5-7-19(24)8-6-17/h5-8,13,16,18H,3-4,9-12,14-15H2,1-2H3.
What are the key properties of 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one?
2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one has a molecular weight of 416.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one is sourced from PubChem (CID 46083992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).