1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one

C26H27N3O2 — CID 174374370

IUPAC1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one
SMILESCCCCCOc1ccc(-c2ccc(CC(=O)Cn3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C26H27N3O2/c1-2-3-6-17-31-24-15-13-22(14-16-24)21-11-9-20(10-12-21)18-23(30)19-29-26-8-5-4-7-25(26)27-28-29/h4-5,7-16H,2-3,6,17-19H2,1H3
InChIKeyKHLHDLOXEIGOOA-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.48
Rot. Bonds10

About 1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one

1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one (PubChem CID 174374370) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one
PubChem CID174374370
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one
SMILESCCCCCOc1ccc(-c2ccc(CC(=O)Cn3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C26H27N3O2/c1-2-3-6-17-31-24-15-13-22(14-16-24)21-11-9-20(10-12-21)18-23(30)19-29-26-8-5-4-7-25(26)27-28-29/h4-5,7-16H,2-3,6,17-19H2,1H3
InChIKeyKHLHDLOXEIGOOA-UHFFFAOYSA-N
XLogP5.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.48
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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Related Compounds

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1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one
CID 102532112
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CID 54122033
3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
CID 55567943
4-(benzotriazol-1-ylmethyl)-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 9088736
1-tridecylbenzotriazole
CID 21059042
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CID 175150004
[4-(benzotriazol-1-ylmethyl)phenyl] acetate
CID 89269393
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CID 19818350
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CID 7009494

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one (CID 174374370) is 1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one is CCCCCOc1ccc(-c2ccc(CC(=O)Cn3nnc4ccccc43)cc2)cc1.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one?
The InChIKey is KHLHDLOXEIGOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-2-3-6-17-31-24-15-13-22(14-16-24)21-11-9-20(10-12-21)18-23(30)19-29-26-8-5-4-7-25(26)27-28-29/h4-5,7-16H,2-3,6,17-19H2,1H3.
What are the key properties of 1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one?
1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one has a molecular weight of 413.52 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one is sourced from PubChem (CID 174374370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).