5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one

C35H47FN2O4 — CID 46103603

IUPAC5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1
InChIInChI=1S/C35H47FN2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-35(40)38-23-21-37(22-24-38)27-32-26-33(39)34(29-41-32)42-28-30-18-17-19-31(36)25-30/h6-7,9-10,12-13,17-19,25-26,29H,2-5,8,11,14-16,20-24,27-28H2,1H3/b7-6-,10-9-,13-12-
InChIKeyXECTXXBGVRRDJX-QNEBEIHSSA-N
MW578.77 g/mol
LogP7.59
Rot. Bonds18

About 5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one

5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46103603) has the molecular formula C35H47FN2O4 and a molecular weight of 578.77 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID46103603
Molecular FormulaC35H47FN2O4
Molecular Weight578.77 g/mol
Exact Mass578.35
IUPAC Name5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1
InChIInChI=1S/C35H47FN2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-35(40)38-23-21-37(22-24-38)27-32-26-33(39)34(29-41-32)42-28-30-18-17-19-31(36)25-30/h6-7,9-10,12-13,17-19,25-26,29H,2-5,8,11,14-16,20-24,27-28H2,1H3/b7-6-,10-9-,13-12-
InChIKeyXECTXXBGVRRDJX-QNEBEIHSSA-N
XLogP7.59
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one (CID 46103603) is 5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1.
What is the InChIKey of 5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is XECTXXBGVRRDJX-QNEBEIHSSA-N. The full InChI is InChI=1S/C35H47FN2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-35(40)38-23-21-37(22-24-38)27-32-26-33(39)34(29-41-32)42-28-30-18-17-19-31(36)25-30/h6-7,9-10,12-13,17-19,25-26,29H,2-5,8,11,14-16,20-24,27-28H2,1H3/b7-6-,10-9-,13-12-.
What are the key properties of 5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one?
5-[(3-fluorophenyl)methoxy]-2-[[4-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 578.77 g/mol, XLogP of 7.59, 18 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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46103603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).