[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate

C46H55N3O4 — CID 58096724

IUPAC[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate
SMILESCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/C46H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31-44(50)52-38-49-43-30-24-29-42(45(43)53-46(49)51)48-34-32-47(33-35-48)37-39-25-23-28-41(36-39)40-26-20-19-21-27-40/h4-5,7-8,10-11,13-14,16-17,19-21,23-30,36H,2-3,6,9,12,15,18,22,31-35,37-38H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyYMOCDISHOKWFGO-JEBPEJKESA-N
MW713.96 g/mol
LogP10.40
Rot. Bonds20

About [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate

[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate (PubChem CID 58096724) has the molecular formula C46H55N3O4 and a molecular weight of 713.96 g/mol. Its IUPAC name is [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate
PubChem CID58096724
Molecular FormulaC46H55N3O4
Molecular Weight713.96 g/mol
Exact Mass713.42
IUPAC Name[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate
SMILESCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/C46H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31-44(50)52-38-49-43-30-24-29-42(45(43)53-46(49)51)48-34-32-47(33-35-48)37-39-25-23-28-41(36-39)40-26-20-19-21-27-40/h4-5,7-8,10-11,13-14,16-17,19-21,23-30,36H,2-3,6,9,12,15,18,22,31-35,37-38H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyYMOCDISHOKWFGO-JEBPEJKESA-N
XLogP10.40
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.96
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate (CID 58096724) is [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate is CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21.
What is the InChIKey of [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate?
The InChIKey is YMOCDISHOKWFGO-JEBPEJKESA-N. The full InChI is InChI=1S/C46H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31-44(50)52-38-49-43-30-24-29-42(45(43)53-46(49)51)48-34-32-47(33-35-48)37-39-25-23-28-41(36-39)40-26-20-19-21-27-40/h4-5,7-8,10-11,13-14,16-17,19-21,23-30,36H,2-3,6,9,12,15,18,22,31-35,37-38H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-.
What are the key properties of [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate?
[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate has a molecular weight of 713.96 g/mol, XLogP of 10.40, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 58096724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).