[3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate

C31H40FN3O4 — CID 15463131

IUPAC[3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc2c(N3CCN(CCCC(=O)c4ccc(F)cc4)CC3)noc2c1
InChIInChI=1S/C31H40FN3O4/c1-2-3-4-5-6-7-8-11-30(37)38-26-16-17-27-29(23-26)39-33-31(27)35-21-19-34(20-22-35)18-9-10-28(36)24-12-14-25(32)15-13-24/h12-17,23H,2-11,18-22H2,1H3
InChIKeyFKBLMQXVZRRIPU-UHFFFAOYSA-N
MW537.68 g/mol
LogP6.80
Rot. Bonds15

About [3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate

[3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate (PubChem CID 15463131) has the molecular formula C31H40FN3O4 and a molecular weight of 537.68 g/mol. Its IUPAC name is [3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate.

Molecular Properties

Compound Name[3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate
PubChem CID15463131
Molecular FormulaC31H40FN3O4
Molecular Weight537.68 g/mol
Exact Mass537.30
IUPAC Name[3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc2c(N3CCN(CCCC(=O)c4ccc(F)cc4)CC3)noc2c1
InChIInChI=1S/C31H40FN3O4/c1-2-3-4-5-6-7-8-11-30(37)38-26-16-17-27-29(23-26)39-33-31(27)35-21-19-34(20-22-35)18-9-10-28(36)24-12-14-25(32)15-13-24/h12-17,23H,2-11,18-22H2,1H3
InChIKeyFKBLMQXVZRRIPU-UHFFFAOYSA-N
XLogP6.80
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate?
The IUPAC name of [3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate (CID 15463131) is [3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate.
What is the SMILES notation for [3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate?
The canonical SMILES for [3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate is CCCCCCCCCC(=O)Oc1ccc2c(N3CCN(CCCC(=O)c4ccc(F)cc4)CC3)noc2c1.
What is the InChIKey of [3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate?
The InChIKey is FKBLMQXVZRRIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3O4/c1-2-3-4-5-6-7-8-11-30(37)38-26-16-17-27-29(23-26)39-33-31(27)35-21-19-34(20-22-35)18-9-10-28(36)24-12-14-25(32)15-13-24/h12-17,23H,2-11,18-22H2,1H3.
What are the key properties of [3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate?
[3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate has a molecular weight of 537.68 g/mol, XLogP of 6.80, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1,2-benzoxazol-6-yl] decanoate is sourced from PubChem (CID 15463131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).