1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole

C18H23N3O2 — CID 10495410

IUPAC1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole
SMILESCCOC(CCC(C)C)(c1ccoc1)n1nnc2ccccc21
InChIInChI=1S/C18H23N3O2/c1-4-23-18(11-9-14(2)3,15-10-12-22-13-15)21-17-8-6-5-7-16(17)19-20-21/h5-8,10,12-14H,4,9,11H2,1-3H3
InChIKeyQKBQMYSZYKYASW-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.20
Rot. Bonds7

About 1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole

1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole (PubChem CID 10495410) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole.

Molecular Properties

Compound Name1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole
PubChem CID10495410
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole
SMILESCCOC(CCC(C)C)(c1ccoc1)n1nnc2ccccc21
InChIInChI=1S/C18H23N3O2/c1-4-23-18(11-9-14(2)3,15-10-12-22-13-15)21-17-8-6-5-7-16(17)19-20-21/h5-8,10,12-14H,4,9,11H2,1-3H3
InChIKeyQKBQMYSZYKYASW-UHFFFAOYSA-N
XLogP4.20
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole?
The IUPAC name of 1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole (CID 10495410) is 1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole.
What is the SMILES notation for 1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole?
The canonical SMILES for 1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole is CCOC(CCC(C)C)(c1ccoc1)n1nnc2ccccc21.
What is the InChIKey of 1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole?
The InChIKey is QKBQMYSZYKYASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-4-23-18(11-9-14(2)3,15-10-12-22-13-15)21-17-8-6-5-7-16(17)19-20-21/h5-8,10,12-14H,4,9,11H2,1-3H3.
What are the key properties of 1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole?
1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole has a molecular weight of 313.40 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethoxy-1-(furan-3-yl)-4-methylpentyl]benzotriazole is sourced from PubChem (CID 10495410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).