[3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate

C33H52N4O8 — CID 6443507

IUPAC[3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C33H52N4O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-30(39)43-26-27(25-38)44-31(40)21-18-16-19-24-34-28-22-23-29(37(41)42)33-32(28)35-45-36-33/h9-10,22-23,27,34,38H,2-8,11-21,24-26H2,1H3/b10-9-
InChIKeyOLPXOHBIRITKMO-KTKRTIGZSA-N
MW632.80 g/mol
LogP7.59
Rot. Bonds27

About [3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate

[3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate (PubChem CID 6443507) has the molecular formula C33H52N4O8 and a molecular weight of 632.80 g/mol. Its IUPAC name is [3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate
PubChem CID6443507
Molecular FormulaC33H52N4O8
Molecular Weight632.80 g/mol
Exact Mass632.38
IUPAC Name[3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C33H52N4O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-30(39)43-26-27(25-38)44-31(40)21-18-16-19-24-34-28-22-23-29(37(41)42)33-32(28)35-45-36-33/h9-10,22-23,27,34,38H,2-8,11-21,24-26H2,1H3/b10-9-
InChIKeyOLPXOHBIRITKMO-KTKRTIGZSA-N
XLogP7.59
TPSA166.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate (CID 6443507) is [3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of [3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate?
The InChIKey is OLPXOHBIRITKMO-KTKRTIGZSA-N. The full InChI is InChI=1S/C33H52N4O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-30(39)43-26-27(25-38)44-31(40)21-18-16-19-24-34-28-22-23-29(37(41)42)33-32(28)35-45-36-33/h9-10,22-23,27,34,38H,2-8,11-21,24-26H2,1H3/b10-9-.
What are the key properties of [3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate?
[3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate has a molecular weight of 632.80 g/mol, XLogP of 7.59, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 6443507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).