benzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone

C24H27N3O2 — CID 56975156

IUPACbenzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone
SMILESCCCCCCCCc1ccc2oc(C(=O)n3nnc4ccccc43)c(C)c2c1
InChIInChI=1S/C24H27N3O2/c1-3-4-5-6-7-8-11-18-14-15-22-19(16-18)17(2)23(29-22)24(28)27-21-13-10-9-12-20(21)25-26-27/h9-10,12-16H,3-8,11H2,1-2H3
InChIKeyVLXLXINTQDXPSK-UHFFFAOYSA-N
MW389.50 g/mol
LogP6.08
Rot. Bonds8

About benzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone

benzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone (PubChem CID 56975156) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is benzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone
PubChem CID56975156
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Namebenzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone
SMILESCCCCCCCCc1ccc2oc(C(=O)n3nnc4ccccc43)c(C)c2c1
InChIInChI=1S/C24H27N3O2/c1-3-4-5-6-7-8-11-18-14-15-22-19(16-18)17(2)23(29-22)24(28)27-21-13-10-9-12-20(21)25-26-27/h9-10,12-16H,3-8,11H2,1-2H3
InChIKeyVLXLXINTQDXPSK-UHFFFAOYSA-N
XLogP6.08
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone?
The IUPAC name of benzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone (CID 56975156) is benzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for benzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone is CCCCCCCCc1ccc2oc(C(=O)n3nnc4ccccc43)c(C)c2c1.
What is the InChIKey of benzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone?
The InChIKey is VLXLXINTQDXPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-3-4-5-6-7-8-11-18-14-15-22-19(16-18)17(2)23(29-22)24(28)27-21-13-10-9-12-20(21)25-26-27/h9-10,12-16H,3-8,11H2,1-2H3.
What are the key properties of benzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone?
benzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone has a molecular weight of 389.50 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(3-methyl-5-octyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 56975156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).