[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C43H53N3O4 — CID 58096685

IUPAC[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/C43H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-41(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/h3-4,6-7,9-10,16-18,20-27,33H,2,5,8,11-15,19,28-32,34-35H2,1H3/b4-3-,7-6-,10-9-
InChIKeyOONQGAWCSNWJMZ-PDBXOOCHSA-N
MW675.91 g/mol
LogP9.67
Rot. Bonds19

About [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 58096685) has the molecular formula C43H53N3O4 and a molecular weight of 675.91 g/mol. Its IUPAC name is [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID58096685
Molecular FormulaC43H53N3O4
Molecular Weight675.91 g/mol
Exact Mass675.40
IUPAC Name[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/C43H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-41(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/h3-4,6-7,9-10,16-18,20-27,33H,2,5,8,11-15,19,28-32,34-35H2,1H3/b4-3-,7-6-,10-9-
InChIKeyOONQGAWCSNWJMZ-PDBXOOCHSA-N
XLogP9.67
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.91
LogP ≤ 59.67
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'}

Analyze [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bifeprunox
CID 208951
3-[2-(4-Phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 59630039
2-[5-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70695397
2-[6-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-oxohexyl]isoindoline
CID 11675876
1-Benzyl-3-ethyl-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indol-2-one
CID 24854269
7-(4-Biphenyl-3-ylmethyl-piperazin-1-yl)-3-methyl-3H-benzooxazol-2-one
CID 44315120
7-[4-(4''-Fluoro-biphenyl-3-ylmethyl)-piperazin-1-yl]-3H-benzooxazol-2-one
CID 44315427
Bifeprunox Mesylate
CID 6918587
3-((1-(biphenyl-4-ylmethyl)piperidin-4-yl)methyl)benzo[d]oxazol-2(3H)-one
CID 25197376
7-[4-(4-Fluoro-biphenyl-3-ylmethyl)-piperazin-1-yl]-3H-benzooxazol-2-one
CID 44315131
7-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 44315407
3-[3-[[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 44315453

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 (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 58096685) is [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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 (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is OONQGAWCSNWJMZ-PDBXOOCHSA-N. The full InChI is InChI=1S/C43H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-41(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/h3-4,6-7,9-10,16-18,20-27,33H,2,5,8,11-15,19,28-32,34-35H2,1H3/b4-3-,7-6-,10-9-.
What are the key properties of [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 675.91 g/mol, XLogP of 9.67, 19 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 (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 58096685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).