2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole

C20H20N2O2 — CID 58672155

IUPAC2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole
SMILESCCCCCC(=C1Nc2ccccc2O1)c1nc2ccccc2o1
InChIInChI=1S/C20H20N2O2/c1-2-3-4-9-14(19-21-15-10-5-7-12-17(15)23-19)20-22-16-11-6-8-13-18(16)24-20/h5-8,10-13,21H,2-4,9H2,1H3
InChIKeyHGHQRZRPJUULKG-UHFFFAOYSA-N
MW320.39 g/mol
LogP5.58
Rot. Bonds5

About 2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole

2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole (PubChem CID 58672155) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole
PubChem CID58672155
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole
SMILESCCCCCC(=C1Nc2ccccc2O1)c1nc2ccccc2o1
InChIInChI=1S/C20H20N2O2/c1-2-3-4-9-14(19-21-15-10-5-7-12-17(15)23-19)20-22-16-11-6-8-13-18(16)24-20/h5-8,10-13,21H,2-4,9H2,1H3
InChIKeyHGHQRZRPJUULKG-UHFFFAOYSA-N
XLogP5.58
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)heptadecyl]-1,3-benzoxazole;2-[1-(1,3-benzoxazol-3-id-2-ylidene)heptadecyl]-1,3-benzoxazole
CID 58672178
copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole)
CID 58672156
butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 70621778
(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one
CID 123987728
2-pentyl-1,3-benzoxazole
CID 23425
2-[(E)-oct-4-en-4-yl]-1,3-benzoxazole
CID 102043111
2-[(Z)-3H-1,3-benzoxazol-2-ylidenemethyl]-1,3-benzoxazole
CID 12074272
4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
CID 173180639
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
2-pentoxy-1,3-benzoxazole
CID 175319075
2-(2-chlorononyl)-1,3-benzoxazole
CID 66460738
3-hexyl-1,4-benzoxazin-2-one
CID 102299494

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole?
The IUPAC name of 2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole (CID 58672155) is 2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole is CCCCCC(=C1Nc2ccccc2O1)c1nc2ccccc2o1.
What is the InChIKey of 2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole?
The InChIKey is HGHQRZRPJUULKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-3-4-9-14(19-21-15-10-5-7-12-17(15)23-19)20-22-16-11-6-8-13-18(16)24-20/h5-8,10-13,21H,2-4,9H2,1H3.
What are the key properties of 2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole?
2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole has a molecular weight of 320.39 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole is sourced from PubChem (CID 58672155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).