1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one

C19H27N3O2 — CID 134139447

IUPAC1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2nccn2)cc1
InChIInChI=1S/C19H27N3O2/c1-2-3-4-5-6-7-8-17-9-11-19(12-10-17)24-16-18(23)15-22-20-13-14-21-22/h9-14H,2-8,15-16H2,1H3
InChIKeyQBMZBGPJGHRRNK-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.83
Rot. Bonds12

About 1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one

1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one (PubChem CID 134139447) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one
PubChem CID134139447
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2nccn2)cc1
InChIInChI=1S/C19H27N3O2/c1-2-3-4-5-6-7-8-17-9-11-19(12-10-17)24-16-18(23)15-22-20-13-14-21-22/h9-14H,2-8,15-16H2,1H3
InChIKeyQBMZBGPJGHRRNK-UHFFFAOYSA-N
XLogP3.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.83
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

1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one
CID 134150981
2-(4-octylphenoxy)acetic acid
CID 27145
2-(4-hexylphenoxy)acetyl chloride
CID 86712364
2-(4-nonylphenoxy)acetamide
CID 54388059
tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate
CID 12992901
tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate
CID 12992907
4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
CID 91806985
1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid
CID 11502687
1-hexoxy-4-pentylbenzene
CID 54277450
2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride
CID 22501487
butyl 2-(4-nonylphenoxy)prop-2-enoate
CID 175544092
3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid
CID 68841315

Frequently Asked Questions

What is the IUPAC name of 1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one?
The IUPAC name of 1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one (CID 134139447) is 1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one.
What is the SMILES notation for 1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one?
The canonical SMILES for 1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one is CCCCCCCCc1ccc(OCC(=O)Cn2nccn2)cc1.
What is the InChIKey of 1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one?
The InChIKey is QBMZBGPJGHRRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-2-3-4-5-6-7-8-17-9-11-19(12-10-17)24-16-18(23)15-22-20-13-14-21-22/h9-14H,2-8,15-16H2,1H3.
What are the key properties of 1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one?
1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one has a molecular weight of 329.44 g/mol, XLogP of 3.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one is sourced from PubChem (CID 134139447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).