5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one

C32H39FN2O4 — CID 46103390

IUPAC5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCCCCCCCCc1ccc(C(=O)N2CCN(Cc3cc(=O)c(OCc4cccc(F)c4)co3)CC2)cc1
InChIInChI=1S/C32H39FN2O4/c1-2-3-4-5-6-7-9-25-12-14-27(15-13-25)32(37)35-18-16-34(17-19-35)22-29-21-30(36)31(24-38-29)39-23-26-10-8-11-28(33)20-26/h8,10-15,20-21,24H,2-7,9,16-19,22-23H2,1H3
InChIKeyKKHYRNSYYIYLIG-UHFFFAOYSA-N
MW534.67 g/mol
LogP6.22
Rot. Bonds13

About 5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one

5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46103390) has the molecular formula C32H39FN2O4 and a molecular weight of 534.67 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID46103390
Molecular FormulaC32H39FN2O4
Molecular Weight534.67 g/mol
Exact Mass534.29
IUPAC Name5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCCCCCCCCc1ccc(C(=O)N2CCN(Cc3cc(=O)c(OCc4cccc(F)c4)co3)CC2)cc1
InChIInChI=1S/C32H39FN2O4/c1-2-3-4-5-6-7-9-25-12-14-27(15-13-25)32(37)35-18-16-34(17-19-35)22-29-21-30(36)31(24-38-29)39-23-26-10-8-11-28(33)20-26/h8,10-15,20-21,24H,2-7,9,16-19,22-23H2,1H3
InChIKeyKKHYRNSYYIYLIG-UHFFFAOYSA-N
XLogP6.22
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one with MolForge

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Related Compounds

1-(2-Fluorobenzoyl)-4-(phenoxyacetyl)piperazine
CID 695010
Ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate
CID 5308894
LDHA/PDKs-IN-1
CID 162648711
1-[4-(4-Fluorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1358014
1-(3-Fluorobenzoyl)-4-[(4-methoxyphenoxy)acetyl]piperazine
CID 1358804
1-[2-[2-Methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 71731804
1-[2-[2-Methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 91759543
1-(3-Fluorobenzoyl)-4-(phenoxyacetyl)piperazine
CID 2166344
2-Methoxy-3,6-dimethyl-5-[10-[4-(4-phenylbenzoyl)piperazin-1-yl]decyl]cyclohexa-2,5-diene-1,4-dione
CID 90671785
3-[2-[4-(2-Fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one
CID 162664631
1-(4-Fluorobenzoyl)-4-(phenoxyacetyl)piperazine
CID 2872259
2-[(4-Benzylpiperazin-1-yl)methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one
CID 7293049

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one (CID 46103390) is 5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one is CCCCCCCCc1ccc(C(=O)N2CCN(Cc3cc(=O)c(OCc4cccc(F)c4)co3)CC2)cc1.
What is the InChIKey of 5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is KKHYRNSYYIYLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O4/c1-2-3-4-5-6-7-9-25-12-14-27(15-13-25)32(37)35-18-16-34(17-19-35)22-29-21-30(36)31(24-38-29)39-23-26-10-8-11-28(33)20-26/h8,10-15,20-21,24H,2-7,9,16-19,22-23H2,1H3.
What are the key properties of 5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one?
5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 534.67 g/mol, XLogP of 6.22, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methoxy]-2-[[4-(4-octylbenzoyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46103390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).