1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole

C23H25N3O — CID 10498683

IUPAC1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole
SMILESCCCCC(C#C/C=C/c1ccccc1)(OCC)n1nnc2ccccc21
InChIInChI=1S/C23H25N3O/c1-3-5-18-23(27-4-2,19-12-11-15-20-13-7-6-8-14-20)26-22-17-10-9-16-21(22)24-25-26/h6-11,13-17H,3-5,18H2,1-2H3/b15-11+
InChIKeyXJJHTUBOMCBDAJ-RVDMUPIBSA-N
MW359.47 g/mol
LogP5.03
Rot. Bonds7

About 1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole

1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole (PubChem CID 10498683) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole.

Molecular Properties

Compound Name1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole
PubChem CID10498683
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole
SMILESCCCCC(C#C/C=C/c1ccccc1)(OCC)n1nnc2ccccc21
InChIInChI=1S/C23H25N3O/c1-3-5-18-23(27-4-2,19-12-11-15-20-13-7-6-8-14-20)26-22-17-10-9-16-21(22)24-25-26/h6-11,13-17H,3-5,18H2,1-2H3/b15-11+
InChIKeyXJJHTUBOMCBDAJ-RVDMUPIBSA-N
XLogP5.03
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole
CID 3772019
1-(8-ethenylpentadecan-8-yl)benzotriazole
CID 5197931
1-(4-ethoxy-1-phenylnon-5-en-4-yl)benzotriazole
CID 3849071
1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 5132852
3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one
CID 3496644
1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 3803458
1-butyl-2-(2-phenylethenyl)benzimidazole
CID 2896888
(E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one
CID 10571281
2-(benzotriazol-1-yl)-2-methylpentanoic acid
CID 114993659
2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole
CID 3709135
[(E)-dodec-1-en-3-ynyl]benzene
CID 101385247
2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole?
The IUPAC name of 1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole (CID 10498683) is 1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole.
What is the SMILES notation for 1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole?
The canonical SMILES for 1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole is CCCCC(C#C/C=C/c1ccccc1)(OCC)n1nnc2ccccc21.
What is the InChIKey of 1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole?
The InChIKey is XJJHTUBOMCBDAJ-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H25N3O/c1-3-5-18-23(27-4-2,19-12-11-15-20-13-7-6-8-14-20)26-22-17-10-9-16-21(22)24-25-26/h6-11,13-17H,3-5,18H2,1-2H3/b15-11+.
What are the key properties of 1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole?
1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole has a molecular weight of 359.47 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole is sourced from PubChem (CID 10498683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).