[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

C90H108N6O8 — CID 159564082

IUPAC[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/C47H57N3O4.C43H51N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-32-45(51)53-39-50-44-31-25-30-43(46(44)54-47(50)52)49-35-33-48(34-36-49)38-40-26-24-29-42(37-40)41-27-21-20-22-28-41;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-41(47)49-35-46-40-27-21-26-39(42(40)50-43(46)48)45-31-29-44(30-32-45)34-36-22-20-25-38(33-36)37-23-17-16-18-24-37/h3-4,6-7,9-10,12-13,15-16,20-22,24-31,37H,2,5,8,11,14,17-19,23,32-36,38-39H2,1H3;3-4,6-7,9-10,12-13,16-18,20-27,33H,2,5,8,11,14-15,19,28-32,34-35H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-
InChIKeyMGZGFEONFMXTAQ-ZKRAJLAMSA-N
MW1401.89 g/mol
LogP20.24
Rot. Bonds39

About [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (PubChem CID 159564082) has the molecular formula C90H108N6O8 and a molecular weight of 1401.89 g/mol. Its IUPAC name is [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

Compound Name[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
PubChem CID159564082
Molecular FormulaC90H108N6O8
Molecular Weight1401.89 g/mol
Exact Mass1400.82
IUPAC Name[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/C47H57N3O4.C43H51N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-32-45(51)53-39-50-44-31-25-30-43(46(44)54-47(50)52)49-35-33-48(34-36-49)38-40-26-24-29-42(37-40)41-27-21-20-22-28-41;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-41(47)49-35-46-40-27-21-26-39(42(40)50-43(46)48)45-31-29-44(30-32-45)34-36-22-20-25-38(33-36)37-23-17-16-18-24-37/h3-4,6-7,9-10,12-13,15-16,20-22,24-31,37H,2,5,8,11,14,17-19,23,32-36,38-39H2,1H3;3-4,6-7,9-10,12-13,16-18,20-27,33H,2,5,8,11,14-15,19,28-32,34-35H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-
InChIKeyMGZGFEONFMXTAQ-ZKRAJLAMSA-N
XLogP20.24
TPSA135.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.89
LogP ≤ 520.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate with MolForge

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Launch Full Analysis

Related Compounds

7-(4-Biphenyl-3-ylmethyl-piperazin-1-yl)-3-methyl-3H-benzooxazol-2-one
CID 44315120
3-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one
CID 143767732
[2-Oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl acetate
CID 49854077
[2-Oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate
CID 49854078
[2-Oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl hexanoate
CID 49854182
[2-Oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl hexadecanoate
CID 49854183
[2-Oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 2-methylpropanoate
CID 49854185
Hexyl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate
CID 49854286
[2-Oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl octanoate
CID 49854390
[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl N-benzylcarbamate
CID 49854492
[2-Oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl decanoate
CID 49854598
[2-Oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl dodecanoate
CID 49854599

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 (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
The IUPAC name of [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (CID 159564082) is [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.
What is the SMILES notation for [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
The canonical SMILES for [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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 (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
The InChIKey is MGZGFEONFMXTAQ-ZKRAJLAMSA-N. The full InChI is InChI=1S/C47H57N3O4.C43H51N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-32-45(51)53-39-50-44-31-25-30-43(46(44)54-47(50)52)49-35-33-48(34-36-49)38-40-26-24-29-42(37-40)41-27-21-20-22-28-41;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-41(47)49-35-46-40-27-21-26-39(42(40)50-43(46)48)45-31-29-44(30-32-45)34-36-22-20-25-38(33-36)37-23-17-16-18-24-37/h3-4,6-7,9-10,12-13,15-16,20-22,24-31,37H,2,5,8,11,14,17-19,23,32-36,38-39H2,1H3;3-4,6-7,9-10,12-13,16-18,20-27,33H,2,5,8,11,14-15,19,28-32,34-35H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-.
What are the key properties of [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 1401.89 g/mol, XLogP of 20.24, 39 rotatable bonds, 0 hydrogen bond donors, and 14 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 (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 159564082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).