4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole

C32H44N2O3 — CID 58274013

IUPAC4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole
SMILESCCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCC)c(C)o3)c3nonc23)oc1C
InChIInChI=1S/C32H44N2O3/c1-5-7-9-11-13-15-17-25-21-29(35-23(25)3)27-19-20-28(32-31(27)33-37-34-32)30-22-26(24(4)36-30)18-16-14-12-10-8-6-2/h19-22H,5-18H2,1-4H3
InChIKeyPNDAVHNITNGMHX-UHFFFAOYSA-N
MW504.72 g/mol
LogP10.17
Rot. Bonds16

About 4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole

4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole (PubChem CID 58274013) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is 4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole
PubChem CID58274013
Molecular FormulaC32H44N2O3
Molecular Weight504.72 g/mol
Exact Mass504.34
IUPAC Name4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole
SMILESCCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCC)c(C)o3)c3nonc23)oc1C
InChIInChI=1S/C32H44N2O3/c1-5-7-9-11-13-15-17-25-21-29(35-23(25)3)27-19-20-28(32-31(27)33-37-34-32)30-22-26(24(4)36-30)18-16-14-12-10-8-6-2/h19-22H,5-18H2,1-4H3
InChIKeyPNDAVHNITNGMHX-UHFFFAOYSA-N
XLogP10.17
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole 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 4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole?
The IUPAC name of 4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole (CID 58274013) is 4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole?
The canonical SMILES for 4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole is CCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCC)c(C)o3)c3nonc23)oc1C.
What is the InChIKey of 4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole?
The InChIKey is PNDAVHNITNGMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O3/c1-5-7-9-11-13-15-17-25-21-29(35-23(25)3)27-19-20-28(32-31(27)33-37-34-32)30-22-26(24(4)36-30)18-16-14-12-10-8-6-2/h19-22H,5-18H2,1-4H3.
What are the key properties of 4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole?
4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole has a molecular weight of 504.72 g/mol, XLogP of 10.17, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-methyl-4-octylfuran-2-yl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 58274013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).